2-[[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid

C24H21ClN2O6S — CID 22785294

IUPAC2-[[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCOc1cc(OC)c(NC(=O)CSc2ccc(NC(=O)c3ccccc3C(=O)O)cc2)cc1Cl
InChIInChI=1S/C24H21ClN2O6S/c1-32-20-12-21(33-2)19(11-18(20)25)27-22(28)13-34-15-9-7-14(8-10-15)26-23(29)16-5-3-4-6-17(16)24(30)31/h3-12H,13H2,1-2H3,(H,26,29)(H,27,28)(H,30,31)
InChIKeyDESMNPQZZOTDMD-UHFFFAOYSA-N
MW500.96 g/mol
LogP5.04
Rot. Bonds9

About 2-[[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid

2-[[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 22785294) has the molecular formula C24H21ClN2O6S and a molecular weight of 500.96 g/mol. Its IUPAC name is 2-[[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
PubChem CID22785294
Molecular FormulaC24H21ClN2O6S
Molecular Weight500.96 g/mol
Exact Mass500.08
IUPAC Name2-[[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCOc1cc(OC)c(NC(=O)CSc2ccc(NC(=O)c3ccccc3C(=O)O)cc2)cc1Cl
InChIInChI=1S/C24H21ClN2O6S/c1-32-20-12-21(33-2)19(11-18(20)25)27-22(28)13-34-15-9-7-14(8-10-15)26-23(29)16-5-3-4-6-17(16)24(30)31/h3-12H,13H2,1-2H3,(H,26,29)(H,27,28)(H,30,31)
InChIKeyDESMNPQZZOTDMD-UHFFFAOYSA-N
XLogP5.04
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.96
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid with MolForge

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Related Compounds

2-[[4-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785276
2-[[4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785275
4-[[4-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 22785949
2-[[4-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785321
N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316356
N-(4-chloro-2-methoxy-5-methylphenyl)-2-phenylsulfanylacetamide
CID 895197
8-[[4-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786561
2-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethoxy]-N-phenylbenzamide
CID 41428663
2-[[4-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785281
2-[[4-[2-(4-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785287
2-[[4-[2-(2-bromoanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785264
3-[[2-[4-[(2-carboxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid
CID 22785327

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid (CID 22785294) is 2-[[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid is COc1cc(OC)c(NC(=O)CSc2ccc(NC(=O)c3ccccc3C(=O)O)cc2)cc1Cl.
What is the InChIKey of 2-[[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The InChIKey is DESMNPQZZOTDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O6S/c1-32-20-12-21(33-2)19(11-18(20)25)27-22(28)13-34-15-9-7-14(8-10-15)26-23(29)16-5-3-4-6-17(16)24(30)31/h3-12H,13H2,1-2H3,(H,26,29)(H,27,28)(H,30,31).
What are the key properties of 2-[[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
2-[[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 500.96 g/mol, XLogP of 5.04, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 22785294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).