[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] cyclopentanecarboxylate

C20H20ClNO3S — CID 23908442

IUPAC[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] cyclopentanecarboxylate
SMILESO=C(COC(=O)C1CCCC1)Nc1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C20H20ClNO3S/c21-15-9-11-16(12-10-15)26-18-8-4-3-7-17(18)22-19(23)13-25-20(24)14-5-1-2-6-14/h3-4,7-12,14H,1-2,5-6,13H2,(H,22,23)
InChIKeyWBCKMESRJYMHKC-UHFFFAOYSA-N
MW389.90 g/mol
LogP5.16
Rot. Bonds6

About [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] cyclopentanecarboxylate

[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] cyclopentanecarboxylate (PubChem CID 23908442) has the molecular formula C20H20ClNO3S and a molecular weight of 389.90 g/mol. Its IUPAC name is [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] cyclopentanecarboxylate.

Molecular Properties

Compound Name[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] cyclopentanecarboxylate
PubChem CID23908442
Molecular FormulaC20H20ClNO3S
Molecular Weight389.90 g/mol
Exact Mass389.09
IUPAC Name[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] cyclopentanecarboxylate
SMILESO=C(COC(=O)C1CCCC1)Nc1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C20H20ClNO3S/c21-15-9-11-16(12-10-15)26-18-8-4-3-7-17(18)22-19(23)13-25-20(24)14-5-1-2-6-14/h3-4,7-12,14H,1-2,5-6,13H2,(H,22,23)
InChIKeyWBCKMESRJYMHKC-UHFFFAOYSA-N
XLogP5.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.90
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 2-chlorobenzoate
CID 4854500
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 1-methylsulfonylpyrrolidine-2-carboxylate
CID 55359156
[2-(2-chloroanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 2495206
1-O-tert-butyl 4-O-[2-oxo-2-(2-phenylsulfanylanilino)ethyl] piperidine-1,4-dicarboxylate
CID 46826973
[2-(2,5-dichloroanilino)-2-oxoethyl] cyclopentanecarboxylate
CID 8020275
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] (2S)-2-phenylbutanoate
CID 2401077
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] cyclobutanecarboxylate
CID 7717374
N-[2-(4-chlorophenyl)sulfanylphenyl]-2-[methyl-(1-oxothian-4-yl)amino]acetamide
CID 75534068
[2-(5-chloro-2-methylanilino)-2-oxoethyl] cyclopentanecarboxylate
CID 2356187
[2-oxo-2-(2-phenylanilino)ethyl] cyclopentanecarboxylate
CID 8019936
[2-(2-methoxyanilino)-2-oxoethyl] cyclopentanecarboxylate
CID 2364845
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2398327

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] cyclopentanecarboxylate?
The IUPAC name of [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] cyclopentanecarboxylate (CID 23908442) is [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] cyclopentanecarboxylate.
What is the SMILES notation for [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] cyclopentanecarboxylate?
The canonical SMILES for [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] cyclopentanecarboxylate is O=C(COC(=O)C1CCCC1)Nc1ccccc1Sc1ccc(Cl)cc1.
What is the InChIKey of [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] cyclopentanecarboxylate?
The InChIKey is WBCKMESRJYMHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO3S/c21-15-9-11-16(12-10-15)26-18-8-4-3-7-17(18)22-19(23)13-25-20(24)14-5-1-2-6-14/h3-4,7-12,14H,1-2,5-6,13H2,(H,22,23).
What are the key properties of [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] cyclopentanecarboxylate?
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] cyclopentanecarboxylate has a molecular weight of 389.90 g/mol, XLogP of 5.16, 6 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] cyclopentanecarboxylate is sourced from PubChem (CID 23908442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).