Name: Name:2-{1-[2-(cyclohex-1-en-1-yl)ethyl]-2,5-dimethyl-1H-pyrrol-3-yl}-2-oxoethyl 2-methanesulfinylbenzoate
Brand: Angene
SKU: AG01DWX6
Rating: 90 (10 reviews)

2-{1-[2-(cyclohex-1-en-1-yl)ethyl]-2,5-dimethyl-1H-pyrrol-3-yl}-2-oxoethyl 2-methanesulfinylbenzoate

CAS No.:

956765-08-5

Catalog Number:

AG01DWX6

Molecular Formula:

C24H29NO4S

Molecular Weight:

427.5564

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Product Description

Catalog Number:

AG01DWX6

Chemical Name:

2-{1-[2-(cyclohex-1-en-1-yl)ethyl]-2,5-dimethyl-1H-pyrrol-3-yl}-2-oxoethyl 2-methanesulfinylbenzoate

CAS Number:

956765-08-5

Molecular Formula:

C24H29NO4S

Molecular Weight:

427.5564

MDL Number:

MFCD07853247

IUPAC Name:

[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylsulfinylbenzoate

InChI:

InChI=1S/C24H29NO4S/c1-17-15-21(18(2)25(17)14-13-19-9-5-4-6-10-19)22(26)16-29-24(27)20-11-7-8-12-23(20)30(3)28/h7-9,11-12,15H,4-6,10,13-14,16H2,1-3H3

InChI Key:

YFJCKAFNTAVHNP-UHFFFAOYSA-N

SMILES:

O=C(c1cc(n(c1C)CCC1=CCCCC1)C)COC(=O)c1ccccc1S(=O)C

Properties

Complexity:

676

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

427.182g/mol

Formal Charge:

Heavy Atom Count:

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Isotope Atom Count:

Molecular Weight:

427.559g/mol

Monoisotopic Mass:

427.182g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

84.6A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

3.8

Literature

Title	Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis.	Bioorganic & medicinal chemistry letters 20101101