[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] (2S)-2-phenylbutanoate

C24H22ClNO3S — CID 2401077

IUPAC[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] (2S)-2-phenylbutanoate
SMILESCC[C@H](C(=O)OCC(=O)Nc1ccccc1Sc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C24H22ClNO3S/c1-2-20(17-8-4-3-5-9-17)24(28)29-16-23(27)26-21-10-6-7-11-22(21)30-19-14-12-18(25)13-15-19/h3-15,20H,2,16H2,1H3,(H,26,27)/t20-/m0/s1
InChIKeyXZPKJZRTYYDGKF-FQEVSTJZSA-N
MW439.96 g/mol
LogP6.17
Rot. Bonds8

About [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] (2S)-2-phenylbutanoate

[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] (2S)-2-phenylbutanoate (PubChem CID 2401077) has the molecular formula C24H22ClNO3S and a molecular weight of 439.96 g/mol. Its IUPAC name is [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] (2S)-2-phenylbutanoate.

Molecular Properties

Compound Name[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] (2S)-2-phenylbutanoate
PubChem CID2401077
Molecular FormulaC24H22ClNO3S
Molecular Weight439.96 g/mol
Exact Mass439.10
IUPAC Name[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] (2S)-2-phenylbutanoate
SMILESCC[C@H](C(=O)OCC(=O)Nc1ccccc1Sc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C24H22ClNO3S/c1-2-20(17-8-4-3-5-9-17)24(28)29-16-23(27)26-21-10-6-7-11-22(21)30-19-14-12-18(25)13-15-19/h3-15,20H,2,16H2,1H3,(H,26,27)/t20-/m0/s1
InChIKeyXZPKJZRTYYDGKF-FQEVSTJZSA-N
XLogP6.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.96
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,5-dichloroanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 2336461
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 2-chlorobenzoate
CID 4854500
[2-(2-benzylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 7811096
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2398327
[2-(2-acetylanilino)-2-oxoethyl] 2-phenylbutanoate
CID 3676896
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] cyclopentanecarboxylate
CID 23908442
2-O-[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2409752
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate
CID 46693536
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 1-methylsulfonylpyrrolidine-2-carboxylate
CID 55359156
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-chlorobenzoate
CID 7860058
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 7811497
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] (2R)-2-phenylbutanoate
CID 7811648

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] (2S)-2-phenylbutanoate?
The IUPAC name of [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] (2S)-2-phenylbutanoate (CID 2401077) is [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] (2S)-2-phenylbutanoate.
What is the SMILES notation for [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] (2S)-2-phenylbutanoate?
The canonical SMILES for [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] (2S)-2-phenylbutanoate is CC[C@H](C(=O)OCC(=O)Nc1ccccc1Sc1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] (2S)-2-phenylbutanoate?
The InChIKey is XZPKJZRTYYDGKF-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H22ClNO3S/c1-2-20(17-8-4-3-5-9-17)24(28)29-16-23(27)26-21-10-6-7-11-22(21)30-19-14-12-18(25)13-15-19/h3-15,20H,2,16H2,1H3,(H,26,27)/t20-/m0/s1.
What are the key properties of [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] (2S)-2-phenylbutanoate?
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] (2S)-2-phenylbutanoate has a molecular weight of 439.96 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] (2S)-2-phenylbutanoate is sourced from PubChem (CID 2401077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).