(2S)-1-(benzenesulfonyl)-N-[2-(4-methylphenyl)sulfanylethyl]pyrrolidine-2-carboxamide

C20H24N2O3S2 — CID 2226544

IUPAC(2S)-1-(benzenesulfonyl)-N-[2-(4-methylphenyl)sulfanylethyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(SCCNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H24N2O3S2/c1-16-9-11-17(12-10-16)26-15-13-21-20(23)19-8-5-14-22(19)27(24,25)18-6-3-2-4-7-18/h2-4,6-7,9-12,19H,5,8,13-15H2,1H3,(H,21,23)/t19-/m0/s1
InChIKeySUOLVWMEEZSFBG-IBGZPJMESA-N
MW404.56 g/mol
LogP3.06
Rot. Bonds7

About (2S)-1-(benzenesulfonyl)-N-[2-(4-methylphenyl)sulfanylethyl]pyrrolidine-2-carboxamide

(2S)-1-(benzenesulfonyl)-N-[2-(4-methylphenyl)sulfanylethyl]pyrrolidine-2-carboxamide (PubChem CID 2226544) has the molecular formula C20H24N2O3S2 and a molecular weight of 404.56 g/mol. Its IUPAC name is (2S)-1-(benzenesulfonyl)-N-[2-(4-methylphenyl)sulfanylethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(benzenesulfonyl)-N-[2-(4-methylphenyl)sulfanylethyl]pyrrolidine-2-carboxamide
PubChem CID2226544
Molecular FormulaC20H24N2O3S2
Molecular Weight404.56 g/mol
Exact Mass404.12
IUPAC Name(2S)-1-(benzenesulfonyl)-N-[2-(4-methylphenyl)sulfanylethyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(SCCNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H24N2O3S2/c1-16-9-11-17(12-10-16)26-15-13-21-20(23)19-8-5-14-22(19)27(24,25)18-6-3-2-4-7-18/h2-4,6-7,9-12,19H,5,8,13-15H2,1H3,(H,21,23)/t19-/m0/s1
InChIKeySUOLVWMEEZSFBG-IBGZPJMESA-N
XLogP3.06
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(benzenesulfonyl)-N-[(4-methylphenyl)methyl]piperidine-2-carboxamide
CID 4669339
1-(benzenesulfonyl)-N-[2-(ethylamino)ethyl]pyrrolidine-2-carboxamide
CID 119509273
dimethyl-[(1R)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1-phenylethyl]azanium
CID 9284558
(2R)-N-[(2R)-2-(dimethylamino)-2-phenylethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 6600143
1-(benzenesulfonyl)-N-[2-(methylamino)ethyl]piperidine-2-carboxamide;hydrochloride
CID 119500164
(2S)-1-(4-methylphenyl)sulfonyl-N-(2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide
CID 46652639
1-(benzenesulfonyl)-N-[(2,4,6-trimethylphenyl)methyl]pyrrolidine-2-carboxamide
CID 78851954
(2S)-N-[2-[cyclopropyl(methyl)amino]ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 60592755
(2S)-1-(4-methylphenyl)sulfonyl-N-[2-(pyridin-2-ylamino)ethyl]pyrrolidine-2-carboxamide
CID 60589639
(3R)-1-ethylsulfonyl-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxamide
CID 95119092
(2S)-N-[2-[ethyl(methyl)amino]ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 60592948
(2S)-N-(3-cyclohexyloxypropyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 43012791

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(benzenesulfonyl)-N-[2-(4-methylphenyl)sulfanylethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(benzenesulfonyl)-N-[2-(4-methylphenyl)sulfanylethyl]pyrrolidine-2-carboxamide (CID 2226544) is (2S)-1-(benzenesulfonyl)-N-[2-(4-methylphenyl)sulfanylethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(benzenesulfonyl)-N-[2-(4-methylphenyl)sulfanylethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(benzenesulfonyl)-N-[2-(4-methylphenyl)sulfanylethyl]pyrrolidine-2-carboxamide is Cc1ccc(SCCNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of (2S)-1-(benzenesulfonyl)-N-[2-(4-methylphenyl)sulfanylethyl]pyrrolidine-2-carboxamide?
The InChIKey is SUOLVWMEEZSFBG-IBGZPJMESA-N. The full InChI is InChI=1S/C20H24N2O3S2/c1-16-9-11-17(12-10-16)26-15-13-21-20(23)19-8-5-14-22(19)27(24,25)18-6-3-2-4-7-18/h2-4,6-7,9-12,19H,5,8,13-15H2,1H3,(H,21,23)/t19-/m0/s1.
What are the key properties of (2S)-1-(benzenesulfonyl)-N-[2-(4-methylphenyl)sulfanylethyl]pyrrolidine-2-carboxamide?
(2S)-1-(benzenesulfonyl)-N-[2-(4-methylphenyl)sulfanylethyl]pyrrolidine-2-carboxamide has a molecular weight of 404.56 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(benzenesulfonyl)-N-[2-(4-methylphenyl)sulfanylethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 2226544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).