(2S)-N-[2-(2-cyanoethylsulfanyl)phenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

C20H20FN3O3S2 — CID 97309349

IUPAC(2S)-N-[2-(2-cyanoethylsulfanyl)phenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESN#CCCSc1ccccc1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H20FN3O3S2/c21-15-8-10-16(11-9-15)29(26,27)24-13-3-6-18(24)20(25)23-17-5-1-2-7-19(17)28-14-4-12-22/h1-2,5,7-11,18H,3-4,6,13-14H2,(H,23,25)/t18-/m0/s1
InChIKeyPPFVUIRSFXGITL-SFHVURJKSA-N
MW433.53 g/mol
LogP3.62
Rot. Bonds7

About (2S)-N-[2-(2-cyanoethylsulfanyl)phenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

(2S)-N-[2-(2-cyanoethylsulfanyl)phenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 97309349) has the molecular formula C20H20FN3O3S2 and a molecular weight of 433.53 g/mol. Its IUPAC name is (2S)-N-[2-(2-cyanoethylsulfanyl)phenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-(2-cyanoethylsulfanyl)phenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID97309349
Molecular FormulaC20H20FN3O3S2
Molecular Weight433.53 g/mol
Exact Mass433.09
IUPAC Name(2S)-N-[2-(2-cyanoethylsulfanyl)phenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESN#CCCSc1ccccc1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H20FN3O3S2/c21-15-8-10-16(11-9-15)29(26,27)24-13-3-6-18(24)20(25)23-17-5-1-2-7-19(17)28-14-4-12-22/h1-2,5,7-11,18H,3-4,6,13-14H2,(H,23,25)/t18-/m0/s1
InChIKeyPPFVUIRSFXGITL-SFHVURJKSA-N
XLogP3.62
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(2-ethylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxamide
CID 92865512
N-[2-(2-cyanoethylsulfanyl)phenyl]-1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxamide
CID 75467301
(2S)-N-(3-acetamido-2-methylphenyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 24673596
N-[2-(2-cyanoethylsulfanyl)phenyl]cyclobutanecarboxamide
CID 75467236
(2R)-N-(3-chloro-2-methylphenyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 51684558
(2S)-1-(4-fluorophenyl)sulfonyl-N-(3-propan-2-ylphenyl)pyrrolidine-2-carboxamide
CID 40799614
(3R)-N-(2-ethylsulfanylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 100669876
(2R)-N-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxamide
CID 92865516
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 55305998
(2S)-N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 40860794
1-(4-fluorophenyl)sulfonyl-N-(3-methylsulfanylphenyl)pyrrolidine-2-carboxamide
CID 18150594
(2S)-1-(4-fluorophenyl)sulfonyl-N'-(2-nitrophenyl)pyrrolidine-2-carbohydrazide
CID 26720866

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(2-cyanoethylsulfanyl)phenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[2-(2-cyanoethylsulfanyl)phenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 97309349) is (2S)-N-[2-(2-cyanoethylsulfanyl)phenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-(2-cyanoethylsulfanyl)phenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-(2-cyanoethylsulfanyl)phenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is N#CCCSc1ccccc1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S)-N-[2-(2-cyanoethylsulfanyl)phenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is PPFVUIRSFXGITL-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20FN3O3S2/c21-15-8-10-16(11-9-15)29(26,27)24-13-3-6-18(24)20(25)23-17-5-1-2-7-19(17)28-14-4-12-22/h1-2,5,7-11,18H,3-4,6,13-14H2,(H,23,25)/t18-/m0/s1.
What are the key properties of (2S)-N-[2-(2-cyanoethylsulfanyl)phenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
(2S)-N-[2-(2-cyanoethylsulfanyl)phenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 433.53 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(2-cyanoethylsulfanyl)phenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 97309349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).