(2S)-N-(2-benzylsulfanylethyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

C20H23FN2O3S2 — CID 9490325

IUPAC(2S)-N-(2-benzylsulfanylethyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCCSCc1ccccc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H23FN2O3S2/c21-17-8-10-18(11-9-17)28(25,26)23-13-4-7-19(23)20(24)22-12-14-27-15-16-5-2-1-3-6-16/h1-3,5-6,8-11,19H,4,7,12-15H2,(H,22,24)/t19-/m0/s1
InChIKeyIFTRJVZMBIPCJL-IBGZPJMESA-N
MW422.55 g/mol
LogP3.03
Rot. Bonds8

About (2S)-N-(2-benzylsulfanylethyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

(2S)-N-(2-benzylsulfanylethyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 9490325) has the molecular formula C20H23FN2O3S2 and a molecular weight of 422.55 g/mol. Its IUPAC name is (2S)-N-(2-benzylsulfanylethyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(2-benzylsulfanylethyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID9490325
Molecular FormulaC20H23FN2O3S2
Molecular Weight422.55 g/mol
Exact Mass422.11
IUPAC Name(2S)-N-(2-benzylsulfanylethyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCCSCc1ccccc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H23FN2O3S2/c21-17-8-10-18(11-9-17)28(25,26)23-13-4-7-19(23)20(24)22-12-14-27-15-16-5-2-1-3-6-16/h1-3,5-6,8-11,19H,4,7,12-15H2,(H,22,24)/t19-/m0/s1
InChIKeyIFTRJVZMBIPCJL-IBGZPJMESA-N
XLogP3.03
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-N-(2-benzylsulfanylethyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-benzylsulfanylethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 132671768
1-(4-fluorophenyl)sulfonyl-N-(2-phenoxyethyl)pyrrolidine-2-carboxamide
CID 18150496
(2R)-1-(4-fluorophenyl)sulfonyl-N-(3-methylbutyl)pyrrolidine-2-carboxamide
CID 30805011
(2S)-1-(4-fluorophenyl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 26644505
(2S)-1-(4-fluorophenyl)sulfonyl-N'-(2-phenylacetyl)piperidine-2-carbohydrazide
CID 57118359
1-(4-bromophenyl)sulfonyl-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 24654361
(2R)-1-(benzenesulfonyl)-N'-(4-fluorophenyl)pyrrolidine-2-carbohydrazide
CID 51935537
N-[(3-cyclopropylphenyl)methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 70941491
(2R)-1-(4-chlorophenyl)sulfonyl-N-(3-phenylpropyl)pyrrolidine-2-carboxamide
CID 8795067
(2R)-N-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 9401319
(2S)-1-(benzenesulfonyl)-N-[2-(4-methylphenyl)sulfanylethyl]pyrrolidine-2-carboxamide
CID 2226544
1-(4-bromophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 24617176

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-benzylsulfanylethyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(2-benzylsulfanylethyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 9490325) is (2S)-N-(2-benzylsulfanylethyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(2-benzylsulfanylethyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(2-benzylsulfanylethyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is O=C(NCCSCc1ccccc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S)-N-(2-benzylsulfanylethyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is IFTRJVZMBIPCJL-IBGZPJMESA-N. The full InChI is InChI=1S/C20H23FN2O3S2/c21-17-8-10-18(11-9-17)28(25,26)23-13-4-7-19(23)20(24)22-12-14-27-15-16-5-2-1-3-6-16/h1-3,5-6,8-11,19H,4,7,12-15H2,(H,22,24)/t19-/m0/s1.
What are the key properties of (2S)-N-(2-benzylsulfanylethyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
(2S)-N-(2-benzylsulfanylethyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 422.55 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-benzylsulfanylethyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 9490325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).