4-[4-(4-chlorophenyl)sulfanylanilino]-4-oxobutanoic acid

C16H14ClNO3S — CID 15943018

IUPAC4-[4-(4-chlorophenyl)sulfanylanilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(Sc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H14ClNO3S/c17-11-1-5-13(6-2-11)22-14-7-3-12(4-8-14)18-15(19)9-10-16(20)21/h1-8H,9-10H2,(H,18,19)(H,20,21)
InChIKeyDFVOYHWUCJVJHC-UHFFFAOYSA-N
MW335.81 g/mol
LogP4.29
Rot. Bonds6

About 4-[4-(4-chlorophenyl)sulfanylanilino]-4-oxobutanoic acid

4-[4-(4-chlorophenyl)sulfanylanilino]-4-oxobutanoic acid (PubChem CID 15943018) has the molecular formula C16H14ClNO3S and a molecular weight of 335.81 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)sulfanylanilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)sulfanylanilino]-4-oxobutanoic acid
PubChem CID15943018
Molecular FormulaC16H14ClNO3S
Molecular Weight335.81 g/mol
Exact Mass335.04
IUPAC Name4-[4-(4-chlorophenyl)sulfanylanilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(Sc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H14ClNO3S/c17-11-1-5-13(6-2-11)22-14-7-3-12(4-8-14)18-15(19)9-10-16(20)21/h1-8H,9-10H2,(H,18,19)(H,20,21)
InChIKeyDFVOYHWUCJVJHC-UHFFFAOYSA-N
XLogP4.29
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 22786389
4-[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid
CID 18897062
4-[4-[4-(3-carboxypropanoylamino)phenyl]anilino]-4-oxobutanoic acid
CID 18877617
4-chloro-N-[4-(4-chlorophenyl)sulfanylphenyl]benzamide
CID 12734406
4-(4-bromoanilino)-4-oxobutanoic acid
CID 2828913
N-(4-aminophenyl)-3-(4-chlorophenyl)sulfanylpropanamide
CID 28555537
2-chloro-N-(4-phenylsulfanylphenyl)acetamide
CID 12734393
4-[4-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 22786253
4-(4-anilinoanilino)-4-oxobutanoic acid
CID 3582838
4-[3-chloro-4-(4-chlorophenoxy)anilino]-4-oxobutanoic acid
CID 3746788
4-(4-tert-butylanilino)-4-oxobutanoic acid
CID 670635
N-(4-chlorophenyl)-4,4,4-trifluorobutanamide
CID 155941225

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)sulfanylanilino]-4-oxobutanoic acid?
The IUPAC name of 4-[4-(4-chlorophenyl)sulfanylanilino]-4-oxobutanoic acid (CID 15943018) is 4-[4-(4-chlorophenyl)sulfanylanilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(4-chlorophenyl)sulfanylanilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(4-chlorophenyl)sulfanylanilino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1ccc(Sc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[4-(4-chlorophenyl)sulfanylanilino]-4-oxobutanoic acid?
The InChIKey is DFVOYHWUCJVJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3S/c17-11-1-5-13(6-2-11)22-14-7-3-12(4-8-14)18-15(19)9-10-16(20)21/h1-8H,9-10H2,(H,18,19)(H,20,21).
What are the key properties of 4-[4-(4-chlorophenyl)sulfanylanilino]-4-oxobutanoic acid?
4-[4-(4-chlorophenyl)sulfanylanilino]-4-oxobutanoic acid has a molecular weight of 335.81 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)sulfanylanilino]-4-oxobutanoic acid is sourced from PubChem (CID 15943018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).