4-methyl-3-[[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid

C24H22N2O4S — CID 18906828

IUPAC4-methyl-3-[[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid
SMILESCc1cccc(C(=O)Nc2cccc(SCC(=O)Nc3cc(C(=O)O)ccc3C)c2)c1
InChIInChI=1S/C24H22N2O4S/c1-15-5-3-6-17(11-15)23(28)25-19-7-4-8-20(13-19)31-14-22(27)26-21-12-18(24(29)30)10-9-16(21)2/h3-13H,14H2,1-2H3,(H,25,28)(H,26,27)(H,29,30)
InChIKeyADQLTTCOCMCPNC-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.98
Rot. Bonds7

About 4-methyl-3-[[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid

4-methyl-3-[[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid (PubChem CID 18906828) has the molecular formula C24H22N2O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is 4-methyl-3-[[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid
PubChem CID18906828
Molecular FormulaC24H22N2O4S
Molecular Weight434.52 g/mol
Exact Mass434.13
IUPAC Name4-methyl-3-[[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid
SMILESCc1cccc(C(=O)Nc2cccc(SCC(=O)Nc3cc(C(=O)O)ccc3C)c2)c1
InChIInChI=1S/C24H22N2O4S/c1-15-5-3-6-17(11-15)23(28)25-19-7-4-8-20(13-19)31-14-22(27)26-21-12-18(24(29)30)10-9-16(21)2/h3-13H,14H2,1-2H3,(H,25,28)(H,26,27)(H,29,30)
InChIKeyADQLTTCOCMCPNC-UHFFFAOYSA-N
XLogP4.98
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-methyl-3-[[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid with MolForge

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Related Compounds

3-methyl-N-[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 18906786
3-[[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid
CID 18907980
3-[[2-[3-(3-carboxypropanoylamino)phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid
CID 18897120
N-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902750
N-[3-[2-(2-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906768
N-[3-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906826
N-[3-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906799
N-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906791
4-[[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896527
3-methyl-N-[4-[2-(3-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 19630153
N-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908221
3-[[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid
CID 19305733

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid?
The IUPAC name of 4-methyl-3-[[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid (CID 18906828) is 4-methyl-3-[[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid.
What is the SMILES notation for 4-methyl-3-[[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid?
The canonical SMILES for 4-methyl-3-[[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid is Cc1cccc(C(=O)Nc2cccc(SCC(=O)Nc3cc(C(=O)O)ccc3C)c2)c1.
What is the InChIKey of 4-methyl-3-[[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid?
The InChIKey is ADQLTTCOCMCPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4S/c1-15-5-3-6-17(11-15)23(28)25-19-7-4-8-20(13-19)31-14-22(27)26-21-12-18(24(29)30)10-9-16(21)2/h3-13H,14H2,1-2H3,(H,25,28)(H,26,27)(H,29,30).
What are the key properties of 4-methyl-3-[[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid?
4-methyl-3-[[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid has a molecular weight of 434.52 g/mol, XLogP of 4.98, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid is sourced from PubChem (CID 18906828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).