N-(2-benzylsulfanylethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide

C20H23ClN2O3S2 — CID 132671768

IUPACN-(2-benzylsulfanylethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCCSCc1ccccc1)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H23ClN2O3S2/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)
InChIKeyBSKVKWLRMRSODD-UHFFFAOYSA-N
MW439.00 g/mol
LogP3.54
Rot. Bonds8

About N-(2-benzylsulfanylethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide

N-(2-benzylsulfanylethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 132671768) has the molecular formula C20H23ClN2O3S2 and a molecular weight of 439.00 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID132671768
Molecular FormulaC20H23ClN2O3S2
Molecular Weight439.00 g/mol
Exact Mass438.08
IUPAC NameN-(2-benzylsulfanylethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCCSCc1ccccc1)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H23ClN2O3S2/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)
InChIKeyBSKVKWLRMRSODD-UHFFFAOYSA-N
XLogP3.54
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.00
LogP ≤ 53.54
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

(2S)-N-(2-benzylsulfanylethyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 9490325
(2R)-1-(4-chlorophenyl)sulfonyl-N-(3-phenylpropyl)pyrrolidine-2-carboxamide
CID 8795067
(2R)-N-[2-(4-chlorophenyl)ethyl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 1442033
(2S)-N-butyl-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 34230666
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 133189420
1-(4-chlorophenyl)sulfonyl-N-(3-methylbutyl)pyrrolidine-2-carboxamide
CID 3219681
(2R)-N-[(2-chlorophenyl)methyl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 1084851
1-(4-bromophenyl)sulfonyl-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 24654361
(2R)-1-(4-chlorophenyl)sulfonyl-N-[3-(dimethylamino)propyl]pyrrolidine-2-carboxamide
CID 8794951
(2S)-1-(4-chlorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 40634690
(2S)-1-(4-chlorophenyl)sulfonyl-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 31251791
1-(4-chlorophenyl)sulfonyl-N-(3-ethoxypropyl)pyrrolidine-2-carboxamide
CID 653737

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-(2-benzylsulfanylethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 132671768) is N-(2-benzylsulfanylethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-(2-benzylsulfanylethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide is O=C(NCCSCc1ccccc1)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-(2-benzylsulfanylethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is BSKVKWLRMRSODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O3S2/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).
What are the key properties of N-(2-benzylsulfanylethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide?
N-(2-benzylsulfanylethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 439.00 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 132671768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).