4-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]benzoic acid

C16H17NO5S — CID 100553172

IUPAC4-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]benzoic acid
SMILESCOc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C16H17NO5S/c1-17(11-12-3-5-13(6-4-12)16(18)19)23(20,21)15-9-7-14(22-2)8-10-15/h3-10H,11H2,1-2H3,(H,18,19)
InChIKeyREFYUDFRVXYJDT-UHFFFAOYSA-N
MW335.38 g/mol
LogP2.21
Rot. Bonds6

About 4-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]benzoic acid

4-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]benzoic acid (PubChem CID 100553172) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is 4-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]benzoic acid
PubChem CID100553172
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC Name4-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]benzoic acid
SMILESCOc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C16H17NO5S/c1-17(11-12-3-5-13(6-4-12)16(18)19)23(20,21)15-9-7-14(22-2)8-10-15/h3-10H,11H2,1-2H3,(H,18,19)
InChIKeyREFYUDFRVXYJDT-UHFFFAOYSA-N
XLogP2.21
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[(4-methoxyphenyl)methyl-methylsulfamoyl]phenyl]acetamide
CID 6462480
4-[(4-methoxyphenyl)methyl-methylamino]benzoic acid
CID 39369991
4-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-N-(1-methylpiperidin-4-yl)benzamide
CID 53278727
N,N-dibenzyl-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide
CID 27001178
methyl 4-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]benzoate
CID 26057385
4-[[carbamoyl-[(4-methoxyphenyl)methyl]amino]methyl]benzoic acid
CID 67078697
N-(2-bicyclo[2.2.1]heptanyl)-4-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]benzamide
CID 132668447
4-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]benzoic acid
CID 60750528
N-benzyl-4-[(4-methoxyphenyl)sulfonylamino]-N-methylbenzenesulfonamide
CID 1025614
2-[4-[benzyl(methyl)sulfamoyl]phenoxy]-N-(4-methoxyphenyl)acetamide
CID 3318426
N,N-dibenzyl-4-[(4-methoxyphenyl)sulfonyl-methylamino]benzamide
CID 126373552
N-cyclopropyl-4-(dimethylsulfamoyl)-N-[(4-methoxyphenyl)methyl]benzamide
CID 9298439

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]benzoic acid (CID 100553172) is 4-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]benzoic acid is COc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]benzoic acid?
The InChIKey is REFYUDFRVXYJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S/c1-17(11-12-3-5-13(6-4-12)16(18)19)23(20,21)15-9-7-14(22-2)8-10-15/h3-10H,11H2,1-2H3,(H,18,19).
What are the key properties of 4-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]benzoic acid?
4-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]benzoic acid has a molecular weight of 335.38 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]benzoic acid is sourced from PubChem (CID 100553172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).