4-[[4-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid

C24H19ClN2O7S — CID 22785949

IUPAC4-[[4-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
SMILESCOc1ccc(NC(=O)CSc2ccc(NC(=O)c3ccc(C(=O)O)cc3C(=O)O)cc2)cc1Cl
InChIInChI=1S/C24H19ClN2O7S/c1-34-20-9-5-15(11-19(20)25)26-21(28)12-35-16-6-3-14(4-7-16)27-22(29)17-8-2-13(23(30)31)10-18(17)24(32)33/h2-11H,12H2,1H3,(H,26,28)(H,27,29)(H,30,31)(H,32,33)
InChIKeyGFRQMAJQKYOYBZ-UHFFFAOYSA-N
MW514.94 g/mol
LogP4.73
Rot. Bonds9

About 4-[[4-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid

4-[[4-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid (PubChem CID 22785949) has the molecular formula C24H19ClN2O7S and a molecular weight of 514.94 g/mol. Its IUPAC name is 4-[[4-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[[4-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
PubChem CID22785949
Molecular FormulaC24H19ClN2O7S
Molecular Weight514.94 g/mol
Exact Mass514.06
IUPAC Name4-[[4-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
SMILESCOc1ccc(NC(=O)CSc2ccc(NC(=O)c3ccc(C(=O)O)cc3C(=O)O)cc2)cc1Cl
InChIInChI=1S/C24H19ClN2O7S/c1-34-20-9-5-15(11-19(20)25)26-21(28)12-35-16-6-3-14(4-7-16)27-22(29)17-8-2-13(23(30)31)10-18(17)24(32)33/h2-11H,12H2,1H3,(H,26,28)(H,27,29)(H,30,31)(H,32,33)
InChIKeyGFRQMAJQKYOYBZ-UHFFFAOYSA-N
XLogP4.73
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.94
LogP ≤ 54.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[[4-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid with MolForge

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Related Compounds

4-[[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896494
4-[[3-[2-(4-carboxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896534
N-(3-chloro-4-methoxyphenyl)-2-(4-hydroxyphenyl)sulfanylacetamide
CID 51891778
N-(3-chloro-4-methoxyphenyl)-2-(4-fluorophenyl)sulfanylacetamide
CID 972558
4-[[4-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 22784713
2-[[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785294
4-[[3-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896492
4-[2-(3-chloro-4-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoic acid
CID 45397187
2-chloro-5-[[2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 23095251
4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]benzoic acid
CID 47094711
N-[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905380
N-(3-chloro-4-methoxyphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
CID 2641043

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[[4-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid (CID 22785949) is 4-[[4-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[[4-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[[4-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid is COc1ccc(NC(=O)CSc2ccc(NC(=O)c3ccc(C(=O)O)cc3C(=O)O)cc2)cc1Cl.
What is the InChIKey of 4-[[4-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
The InChIKey is GFRQMAJQKYOYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O7S/c1-34-20-9-5-15(11-19(20)25)26-21(28)12-35-16-6-3-14(4-7-16)27-22(29)17-8-2-13(23(30)31)10-18(17)24(32)33/h2-11H,12H2,1H3,(H,26,28)(H,27,29)(H,30,31)(H,32,33).
What are the key properties of 4-[[4-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
4-[[4-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid has a molecular weight of 514.94 g/mol, XLogP of 4.73, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 22785949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).