[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 1-methylsulfonylpyrrolidine-2-carboxylate

C20H21ClN2O5S2 — CID 55359156

IUPAC[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 1-methylsulfonylpyrrolidine-2-carboxylate
SMILESCS(=O)(=O)N1CCCC1C(=O)OCC(=O)Nc1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN2O5S2/c1-30(26,27)23-12-4-6-17(23)20(25)28-13-19(24)22-16-5-2-3-7-18(16)29-15-10-8-14(21)9-11-15/h2-3,5,7-11,17H,4,6,12-13H2,1H3,(H,22,24)
InChIKeyQACCZHNQAONKQB-UHFFFAOYSA-N
MW468.98 g/mol
LogP3.40
Rot. Bonds7

About [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 1-methylsulfonylpyrrolidine-2-carboxylate

[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 1-methylsulfonylpyrrolidine-2-carboxylate (PubChem CID 55359156) has the molecular formula C20H21ClN2O5S2 and a molecular weight of 468.98 g/mol. Its IUPAC name is [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 1-methylsulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 1-methylsulfonylpyrrolidine-2-carboxylate
PubChem CID55359156
Molecular FormulaC20H21ClN2O5S2
Molecular Weight468.98 g/mol
Exact Mass468.06
IUPAC Name[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 1-methylsulfonylpyrrolidine-2-carboxylate
SMILESCS(=O)(=O)N1CCCC1C(=O)OCC(=O)Nc1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN2O5S2/c1-30(26,27)23-12-4-6-17(23)20(25)28-13-19(24)22-16-5-2-3-7-18(16)29-15-10-8-14(21)9-11-15/h2-3,5,7-11,17H,4,6,12-13H2,1H3,(H,22,24)
InChIKeyQACCZHNQAONKQB-UHFFFAOYSA-N
XLogP3.40
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.98
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] cyclopentanecarboxylate
CID 23908442
[2-(2-chloroanilino)-2-oxoethyl] (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2598923
[2-(2-methoxyanilino)-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2598971
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 3919435
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 3519182
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 4269838
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] (2S)-2-phenylbutanoate
CID 2401077
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 55305998
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 2-chlorobenzoate
CID 4854500
N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 55429285
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2105579
[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] 1-methylsulfonylpyrrolidine-2-carboxylate?
The IUPAC name of [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 1-methylsulfonylpyrrolidine-2-carboxylate (CID 55359156) is [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 1-methylsulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 1-methylsulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 1-methylsulfonylpyrrolidine-2-carboxylate is CS(=O)(=O)N1CCCC1C(=O)OCC(=O)Nc1ccccc1Sc1ccc(Cl)cc1.
What is the InChIKey of [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 1-methylsulfonylpyrrolidine-2-carboxylate?
The InChIKey is QACCZHNQAONKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O5S2/c1-30(26,27)23-12-4-6-17(23)20(25)28-13-19(24)22-16-5-2-3-7-18(16)29-15-10-8-14(21)9-11-15/h2-3,5,7-11,17H,4,6,12-13H2,1H3,(H,22,24).
What are the key properties of [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 1-methylsulfonylpyrrolidine-2-carboxylate?
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 1-methylsulfonylpyrrolidine-2-carboxylate has a molecular weight of 468.98 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 1-methylsulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 55359156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).