(2S)-1-(4-chlorophenyl)sulfonyl-N-[(3-ethoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide

C20H22ClN3O4S — CID 1232879

IUPAC(2S)-1-(4-chlorophenyl)sulfonyl-N-[(3-ethoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide
SMILESCCOc1cccc(C=NNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H22ClN3O4S/c1-2-28-17-6-3-5-15(13-17)14-22-23-20(25)19-7-4-12-24(19)29(26,27)18-10-8-16(21)9-11-18/h3,5-6,8-11,13-14,19H,2,4,7,12H2,1H3,(H,23,25)/t19-/m0/s1
InChIKeyOVUOTWKUHDZSJK-IBGZPJMESA-N
MW435.93 g/mol
LogP3.04
Rot. Bonds7

About (2S)-1-(4-chlorophenyl)sulfonyl-N-[(3-ethoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide

(2S)-1-(4-chlorophenyl)sulfonyl-N-[(3-ethoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide (PubChem CID 1232879) has the molecular formula C20H22ClN3O4S and a molecular weight of 435.93 g/mol. Its IUPAC name is (2S)-1-(4-chlorophenyl)sulfonyl-N-[(3-ethoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(4-chlorophenyl)sulfonyl-N-[(3-ethoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide
PubChem CID1232879
Molecular FormulaC20H22ClN3O4S
Molecular Weight435.93 g/mol
Exact Mass435.10
IUPAC Name(2S)-1-(4-chlorophenyl)sulfonyl-N-[(3-ethoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide
SMILESCCOc1cccc(C=NNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H22ClN3O4S/c1-2-28-17-6-3-5-15(13-17)14-22-23-20(25)19-7-4-12-24(19)29(26,27)18-10-8-16(21)9-11-18/h3,5-6,8-11,13-14,19H,2,4,7,12H2,1H3,(H,23,25)/t19-/m0/s1
InChIKeyOVUOTWKUHDZSJK-IBGZPJMESA-N
XLogP3.04
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(4-chlorophenyl)sulfonyl-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide
CID 135682812
1-(4-chlorophenyl)sulfonyl-N-[(E)-(4-propan-2-yloxyphenyl)methylideneamino]pyrrolidine-2-carboxamide
CID 20846122
(2S)-N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 129441487
N-[(4-bromophenyl)methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 4117595
4-[[[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]hydrazinylidene]methyl]benzoic acid
CID 129437895
N-[(E)-(5-chloro-2-methoxyphenyl)methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 11840279
1-(4-chlorophenyl)sulfonyl-N-[(2,3-dimethoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide
CID 71966714
(2S)-1-(4-methylphenyl)sulfonyl-N-[(Z)-(4-propoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide
CID 40877175
(2R)-N-[(Z)-(5-bromofuran-2-yl)methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 5429088
N-tert-butyl-1-(4-ethoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 18884790
1-(4-chlorophenyl)sulfonyl-N-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-2-carboxamide
CID 43975761
1-(4-chlorophenyl)sulfonyl-N-(3-ethoxypropyl)pyrrolidine-2-carboxamide
CID 653737

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-chlorophenyl)sulfonyl-N-[(3-ethoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(4-chlorophenyl)sulfonyl-N-[(3-ethoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide (CID 1232879) is (2S)-1-(4-chlorophenyl)sulfonyl-N-[(3-ethoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(4-chlorophenyl)sulfonyl-N-[(3-ethoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(4-chlorophenyl)sulfonyl-N-[(3-ethoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide is CCOc1cccc(C=NNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of (2S)-1-(4-chlorophenyl)sulfonyl-N-[(3-ethoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide?
The InChIKey is OVUOTWKUHDZSJK-IBGZPJMESA-N. The full InChI is InChI=1S/C20H22ClN3O4S/c1-2-28-17-6-3-5-15(13-17)14-22-23-20(25)19-7-4-12-24(19)29(26,27)18-10-8-16(21)9-11-18/h3,5-6,8-11,13-14,19H,2,4,7,12H2,1H3,(H,23,25)/t19-/m0/s1.
What are the key properties of (2S)-1-(4-chlorophenyl)sulfonyl-N-[(3-ethoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide?
(2S)-1-(4-chlorophenyl)sulfonyl-N-[(3-ethoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide has a molecular weight of 435.93 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-chlorophenyl)sulfonyl-N-[(3-ethoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 1232879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).