4-[[(4-carboxyphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid

C23H21NO6S — CID 123408853

IUPAC4-[[(4-carboxyphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
SMILESCc1ccc(CN(Cc2ccc(C(=O)O)cc2)S(=O)(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C23H21NO6S/c1-16-2-4-17(5-3-16)14-24(15-18-6-8-19(9-7-18)22(25)26)31(29,30)21-12-10-20(11-13-21)23(27)28/h2-13H,14-15H2,1H3,(H,25,26)(H,27,28)
InChIKeyPKVNWYPGKPFYAS-UHFFFAOYSA-N
MW439.49 g/mol
LogP3.78
Rot. Bonds8

About 4-[[(4-carboxyphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid

4-[[(4-carboxyphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid (PubChem CID 123408853) has the molecular formula C23H21NO6S and a molecular weight of 439.49 g/mol. Its IUPAC name is 4-[[(4-carboxyphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(4-carboxyphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
PubChem CID123408853
Molecular FormulaC23H21NO6S
Molecular Weight439.49 g/mol
Exact Mass439.11
IUPAC Name4-[[(4-carboxyphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
SMILESCc1ccc(CN(Cc2ccc(C(=O)O)cc2)S(=O)(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C23H21NO6S/c1-16-2-4-17(5-3-16)14-24(15-18-6-8-19(9-7-18)22(25)26)31(29,30)21-12-10-20(11-13-21)23(27)28/h2-13H,14-15H2,1H3,(H,25,26)(H,27,28)
InChIKeyPKVNWYPGKPFYAS-UHFFFAOYSA-N
XLogP3.78
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[ethyl-(4-methylphenyl)sulfonylamino]methyl]benzoic acid
CID 100553237
2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetate
CID 7317776
4-[4-[[benzenesulfonyl(2-methylpropyl)amino]methyl]phenyl]benzoic acid
CID 157022700
N-hydroxy-2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 100984437
N,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 10700219
4-[(4-methylphenyl)methylsulfonyl]benzoic acid
CID 24705378
N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-methylbenzenesulfonamide
CID 71624052
N-benzyl-N-[(4-methylphenyl)methyl]-4-(2H-tetrazol-5-yl)benzenesulfonamide
CID 123162649
4-[benzyl(thiophen-2-ylmethyl)sulfamoyl]benzoic acid
CID 1169521
4-[carboxymethyl-[(4-nitrophenyl)methyl]sulfamoyl]benzoic acid
CID 10715617
CID 158355468
CID 158355468
methyl 4-[[[(Z)-4-hydroxybut-2-enyl]-(4-methylphenyl)sulfonylamino]methyl]benzoate
CID 44541126

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-carboxyphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[(4-carboxyphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid (CID 123408853) is 4-[[(4-carboxyphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(4-carboxyphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(4-carboxyphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid is Cc1ccc(CN(Cc2ccc(C(=O)O)cc2)S(=O)(=O)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[(4-carboxyphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid?
The InChIKey is PKVNWYPGKPFYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO6S/c1-16-2-4-17(5-3-16)14-24(15-18-6-8-19(9-7-18)22(25)26)31(29,30)21-12-10-20(11-13-21)23(27)28/h2-13H,14-15H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 4-[[(4-carboxyphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid?
4-[[(4-carboxyphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid has a molecular weight of 439.49 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-carboxyphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid is sourced from PubChem (CID 123408853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).