4-[[4-(methanesulfonamido)phenyl]methyl-methylsulfonylamino]benzoic acid

C16H18N2O6S2 — CID 150134093

IUPAC4-[[4-(methanesulfonamido)phenyl]methyl-methylsulfonylamino]benzoic acid
SMILESCS(=O)(=O)Nc1ccc(CN(c2ccc(C(=O)O)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C16H18N2O6S2/c1-25(21,22)17-14-7-3-12(4-8-14)11-18(26(2,23)24)15-9-5-13(6-10-15)16(19)20/h3-10,17H,11H2,1-2H3,(H,19,20)
InChIKeyFBWGVNLKGYHKAU-UHFFFAOYSA-N
MW398.46 g/mol
LogP1.72
Rot. Bonds7

About 4-[[4-(methanesulfonamido)phenyl]methyl-methylsulfonylamino]benzoic acid

4-[[4-(methanesulfonamido)phenyl]methyl-methylsulfonylamino]benzoic acid (PubChem CID 150134093) has the molecular formula C16H18N2O6S2 and a molecular weight of 398.46 g/mol. Its IUPAC name is 4-[[4-(methanesulfonamido)phenyl]methyl-methylsulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-[[4-(methanesulfonamido)phenyl]methyl-methylsulfonylamino]benzoic acid
PubChem CID150134093
Molecular FormulaC16H18N2O6S2
Molecular Weight398.46 g/mol
Exact Mass398.06
IUPAC Name4-[[4-(methanesulfonamido)phenyl]methyl-methylsulfonylamino]benzoic acid
SMILESCS(=O)(=O)Nc1ccc(CN(c2ccc(C(=O)O)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C16H18N2O6S2/c1-25(21,22)17-14-7-3-12(4-8-14)11-18(26(2,23)24)15-9-5-13(6-10-15)16(19)20/h3-10,17H,11H2,1-2H3,(H,19,20)
InChIKeyFBWGVNLKGYHKAU-UHFFFAOYSA-N
XLogP1.72
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(N-methylsulfonylanilino)methyl]-N-(4-phenylphenyl)benzamide
CID 1363161
N-[4-(hydrazinecarbonyl)phenyl]-N-[(4-methylphenyl)methyl]methanesulfonamide
CID 91671619
N-tert-butyl-4-[(4-fluorophenyl)methyl-methylsulfonylamino]benzamide
CID 53282591
N,N-dimethyl-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 23912821
4-[benzyl(methylsulfonyl)amino]-N-[4-(phenylsulfanylmethyl)phenyl]benzamide
CID 28589827
4-[(N-methylsulfonylanilino)methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 100502369
4-[(4-fluorophenyl)methyl-methylsulfonylamino]-N,N-dimethylbenzamide
CID 41454674
N-benzyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]methanesulfonamide
CID 23770767
4-[(N-methylsulfonylanilino)methyl]-N-[4-(phenylsulfanylmethyl)phenyl]benzamide
CID 28589870
4-[benzyl(methylsulfonyl)amino]-N-(3-methylbutan-2-yl)benzamide
CID 133243740
N-(2-methylpropyl)-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 1106193
4-[benzyl(methylsulfonyl)amino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]benzamide
CID 43880749

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(methanesulfonamido)phenyl]methyl-methylsulfonylamino]benzoic acid?
The IUPAC name of 4-[[4-(methanesulfonamido)phenyl]methyl-methylsulfonylamino]benzoic acid (CID 150134093) is 4-[[4-(methanesulfonamido)phenyl]methyl-methylsulfonylamino]benzoic acid.
What is the SMILES notation for 4-[[4-(methanesulfonamido)phenyl]methyl-methylsulfonylamino]benzoic acid?
The canonical SMILES for 4-[[4-(methanesulfonamido)phenyl]methyl-methylsulfonylamino]benzoic acid is CS(=O)(=O)Nc1ccc(CN(c2ccc(C(=O)O)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of 4-[[4-(methanesulfonamido)phenyl]methyl-methylsulfonylamino]benzoic acid?
The InChIKey is FBWGVNLKGYHKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O6S2/c1-25(21,22)17-14-7-3-12(4-8-14)11-18(26(2,23)24)15-9-5-13(6-10-15)16(19)20/h3-10,17H,11H2,1-2H3,(H,19,20).
What are the key properties of 4-[[4-(methanesulfonamido)phenyl]methyl-methylsulfonylamino]benzoic acid?
4-[[4-(methanesulfonamido)phenyl]methyl-methylsulfonylamino]benzoic acid has a molecular weight of 398.46 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(methanesulfonamido)phenyl]methyl-methylsulfonylamino]benzoic acid is sourced from PubChem (CID 150134093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).