4-[benzyl(methyl)amino]-3-[(2,5-dimethylphenyl)sulfonylamino]benzoic acid

C23H24N2O4S — CID 50767116

IUPAC4-[benzyl(methyl)amino]-3-[(2,5-dimethylphenyl)sulfonylamino]benzoic acid
SMILESCc1ccc(C)c(S(=O)(=O)Nc2cc(C(=O)O)ccc2N(C)Cc2ccccc2)c1
InChIInChI=1S/C23H24N2O4S/c1-16-9-10-17(2)22(13-16)30(28,29)24-20-14-19(23(26)27)11-12-21(20)25(3)15-18-7-5-4-6-8-18/h4-14,24H,15H2,1-3H3,(H,26,27)
InChIKeyTXCJOFSOCMDHNG-UHFFFAOYSA-N
MW424.52 g/mol
LogP4.44
Rot. Bonds7

About 4-[benzyl(methyl)amino]-3-[(2,5-dimethylphenyl)sulfonylamino]benzoic acid

4-[benzyl(methyl)amino]-3-[(2,5-dimethylphenyl)sulfonylamino]benzoic acid (PubChem CID 50767116) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is 4-[benzyl(methyl)amino]-3-[(2,5-dimethylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-[benzyl(methyl)amino]-3-[(2,5-dimethylphenyl)sulfonylamino]benzoic acid
PubChem CID50767116
Molecular FormulaC23H24N2O4S
Molecular Weight424.52 g/mol
Exact Mass424.15
IUPAC Name4-[benzyl(methyl)amino]-3-[(2,5-dimethylphenyl)sulfonylamino]benzoic acid
SMILESCc1ccc(C)c(S(=O)(=O)Nc2cc(C(=O)O)ccc2N(C)Cc2ccccc2)c1
InChIInChI=1S/C23H24N2O4S/c1-16-9-10-17(2)22(13-16)30(28,29)24-20-14-19(23(26)27)11-12-21(20)25(3)15-18-7-5-4-6-8-18/h4-14,24H,15H2,1-3H3,(H,26,27)
InChIKeyTXCJOFSOCMDHNG-UHFFFAOYSA-N
XLogP4.44
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[benzyl(methyl)amino]-3-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid
CID 50767070
3-[(2,5-dimethylphenyl)sulfonylamino]-4-(dipropylamino)benzoic acid
CID 50767094
4-[benzyl(methyl)amino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
CID 50766845
4-[benzyl(butyl)amino]-3-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid
CID 46292410
4-[benzyl(methyl)amino]-3-[(3-methylbenzoyl)amino]benzoic acid
CID 53052954
3-benzamido-4-[benzyl(methyl)amino]benzoic acid
CID 53053003
N-benzyl-N,4-dimethyl-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 4042579
N-[2-[(2,5-dimethylphenyl)sulfonylamino]phenyl]-N-methylacetamide
CID 113093819
4-(diethylamino)-3-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 50767053
3-[(2-chloro-4-methylphenyl)sulfonylamino]-4-methylbenzoic acid
CID 32673907
4-[[(2,5-dimethylphenyl)sulfonylamino]methyl]benzoic acid
CID 852333
N-benzyl-N,2,5-trimethylaniline
CID 15439716

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(methyl)amino]-3-[(2,5-dimethylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 4-[benzyl(methyl)amino]-3-[(2,5-dimethylphenyl)sulfonylamino]benzoic acid (CID 50767116) is 4-[benzyl(methyl)amino]-3-[(2,5-dimethylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 4-[benzyl(methyl)amino]-3-[(2,5-dimethylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 4-[benzyl(methyl)amino]-3-[(2,5-dimethylphenyl)sulfonylamino]benzoic acid is Cc1ccc(C)c(S(=O)(=O)Nc2cc(C(=O)O)ccc2N(C)Cc2ccccc2)c1.
What is the InChIKey of 4-[benzyl(methyl)amino]-3-[(2,5-dimethylphenyl)sulfonylamino]benzoic acid?
The InChIKey is TXCJOFSOCMDHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-16-9-10-17(2)22(13-16)30(28,29)24-20-14-19(23(26)27)11-12-21(20)25(3)15-18-7-5-4-6-8-18/h4-14,24H,15H2,1-3H3,(H,26,27).
What are the key properties of 4-[benzyl(methyl)amino]-3-[(2,5-dimethylphenyl)sulfonylamino]benzoic acid?
4-[benzyl(methyl)amino]-3-[(2,5-dimethylphenyl)sulfonylamino]benzoic acid has a molecular weight of 424.52 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(methyl)amino]-3-[(2,5-dimethylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 50767116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).