4-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid

C19H19ClN2O4S — CID 18897066

IUPAC4-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid
SMILESCc1ccc(Cl)cc1NC(=O)CSc1cccc(NC(=O)CCC(=O)O)c1
InChIInChI=1S/C19H19ClN2O4S/c1-12-5-6-13(20)9-16(12)22-18(24)11-27-15-4-2-3-14(10-15)21-17(23)7-8-19(25)26/h2-6,9-10H,7-8,11H2,1H3,(H,21,23)(H,22,24)(H,25,26)
InChIKeyRISHLYCEBBLOJR-UHFFFAOYSA-N
MW406.89 g/mol
LogP4.18
Rot. Bonds8

About 4-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid

4-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid (PubChem CID 18897066) has the molecular formula C19H19ClN2O4S and a molecular weight of 406.89 g/mol. Its IUPAC name is 4-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid
PubChem CID18897066
Molecular FormulaC19H19ClN2O4S
Molecular Weight406.89 g/mol
Exact Mass406.08
IUPAC Name4-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid
SMILESCc1ccc(Cl)cc1NC(=O)CSc1cccc(NC(=O)CCC(=O)O)c1
InChIInChI=1S/C19H19ClN2O4S/c1-12-5-6-13(20)9-16(12)22-18(24)11-27-15-4-2-3-14(10-15)21-17(23)7-8-19(25)26/h2-6,9-10H,7-8,11H2,1H3,(H,21,23)(H,22,24)(H,25,26)
InChIKeyRISHLYCEBBLOJR-UHFFFAOYSA-N
XLogP4.18
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid with MolForge

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Related Compounds

3-[[2-[3-(3-carboxypropanoylamino)phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid
CID 18897120
4-[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid
CID 18897062
N-(5-chloro-2-methylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316911
N-[(E)-3-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19306831
2-(4-amino-3-methylphenyl)sulfanyl-N-(5-chloro-2-methylphenyl)acetamide
CID 79127669
N-[(E)-3-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19306543
2-(4-chlorophenyl)-N-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]acetamide
CID 18902461
4-(4-chloro-2-methylanilino)-4-oxobutanoic acid
CID 731480
4-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid
CID 18895417
3-chloro-N-[4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 22781799
2-(3-aminophenyl)sulfanyl-N-(4-chloro-2-methylphenyl)acetamide
CID 79133682
N-(5-chloro-2-methoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316382

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid?
The IUPAC name of 4-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid (CID 18897066) is 4-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid is Cc1ccc(Cl)cc1NC(=O)CSc1cccc(NC(=O)CCC(=O)O)c1.
What is the InChIKey of 4-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid?
The InChIKey is RISHLYCEBBLOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O4S/c1-12-5-6-13(20)9-16(12)22-18(24)11-27-15-4-2-3-14(10-15)21-17(23)7-8-19(25)26/h2-6,9-10H,7-8,11H2,1H3,(H,21,23)(H,22,24)(H,25,26).
What are the key properties of 4-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid?
4-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid has a molecular weight of 406.89 g/mol, XLogP of 4.18, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid is sourced from PubChem (CID 18897066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).