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Home Sulfos 4-Isothiocyanatobenzene-1-sulfonamide

4-Isothiocyanatobenzene-1-sulfonamide

CAS No.:
51908-29-3
Catalog Number:
AG00DBOA
Molecular Formula:
C7H6N2O2S2
Molecular Weight:
214.2647
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Product Description
Catalog Number:
AG00DBOA
Chemical Name:
4-Isothiocyanatobenzene-1-sulfonamide
CAS Number:
51908-29-3
Molecular Formula:
C7H6N2O2S2
Molecular Weight:
214.2647
MDL Number:
MFCD00079768
IUPAC Name:
4-isothiocyanatobenzenesulfonamide
InChI:
InChI=1S/C7H6N2O2S2/c8-13(10,11)7-3-1-6(2-4-7)9-5-12/h1-4H,(H2,8,10,11)
InChI Key:
IMDUFDNFSJWYQT-UHFFFAOYSA-N
SMILES:
S=C=Nc1ccc(cc1)S(=O)(=O)N
Properties
Complexity:
306  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
213.987g/mol
Formal Charge:
0
Heavy Atom Count:
13  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
214.257g/mol
Monoisotopic Mass:
213.987g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
113A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1  
Literature
Title Journal
Carbonic anhydrase inhibitors: X-ray crystal structure of a benzenesulfonamide strong CA II and CA IX inhibitor bearing a pentafluorophenylaminothioureido tail in complex with isozyme II. Bioorganic & medicinal chemistry letters 20050401
Carbonic anhydrase inhibitors: the first on-resin screening of a 4-sulfamoylphenylthiourea library. Journal of medicinal chemistry 20041007
Properties