4-[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid

C18H17ClN2O4S — CID 18897062

IUPAC4-[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1cccc(SCC(=O)Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C18H17ClN2O4S/c19-12-4-6-13(7-5-12)20-17(23)11-26-15-3-1-2-14(10-15)21-16(22)8-9-18(24)25/h1-7,10H,8-9,11H2,(H,20,23)(H,21,22)(H,24,25)
InChIKeyDHGGLGAEXBBVHN-UHFFFAOYSA-N
MW392.86 g/mol
LogP3.87
Rot. Bonds8

About 4-[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid

4-[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid (PubChem CID 18897062) has the molecular formula C18H17ClN2O4S and a molecular weight of 392.86 g/mol. Its IUPAC name is 4-[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid
PubChem CID18897062
Molecular FormulaC18H17ClN2O4S
Molecular Weight392.86 g/mol
Exact Mass392.06
IUPAC Name4-[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1cccc(SCC(=O)Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C18H17ClN2O4S/c19-12-4-6-13(7-5-12)20-17(23)11-26-15-3-1-2-14(10-15)21-16(22)8-9-18(24)25/h1-7,10H,8-9,11H2,(H,20,23)(H,21,22)(H,24,25)
InChIKeyDHGGLGAEXBBVHN-UHFFFAOYSA-N
XLogP3.87
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.86
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid
CID 18897066
4-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid
CID 18895417
2,4-dichloro-N-[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 18902162
4-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid
CID 22786345
4-[4-(4-chlorophenyl)sulfanylanilino]-4-oxobutanoic acid
CID 15943018
4-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid
CID 18897122
3-[[2-[3-(3-carboxypropanoylamino)phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid
CID 18897120
N-(4-chlorophenyl)-2-naphthalen-2-ylsulfanylacetamide
CID 4560101
2-(4-chlorophenyl)-N-[3-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylphenyl]acetamide
CID 18902477
N-[3-[2-(2-chloroanilino)-2-oxoethyl]sulfanylphenyl]-2-(4-chlorophenyl)acetamide
CID 18902448
2-(3-acetamidophenyl)sulfanyl-N-(4-methylphenyl)acetamide
CID 18901028
N-[4-(2-anilino-2-oxoethyl)sulfanylphenyl]-2-(4-chlorophenyl)acetamide
CID 22775721

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid?
The IUPAC name of 4-[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid (CID 18897062) is 4-[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1cccc(SCC(=O)Nc2ccc(Cl)cc2)c1.
What is the InChIKey of 4-[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid?
The InChIKey is DHGGLGAEXBBVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O4S/c19-12-4-6-13(7-5-12)20-17(23)11-26-15-3-1-2-14(10-15)21-16(22)8-9-18(24)25/h1-7,10H,8-9,11H2,(H,20,23)(H,21,22)(H,24,25).
What are the key properties of 4-[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid?
4-[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid has a molecular weight of 392.86 g/mol, XLogP of 3.87, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid is sourced from PubChem (CID 18897062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).