1-(4-chlorophenyl)sulfonyl-N-[(E)-(4-propan-2-yloxyphenyl)methylideneamino]pyrrolidine-2-carboxamide

C21H24ClN3O4S — CID 20846122

IUPAC1-(4-chlorophenyl)sulfonyl-N-[(E)-(4-propan-2-yloxyphenyl)methylideneamino]pyrrolidine-2-carboxamide
SMILESCC(C)Oc1ccc(/C=N/NC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H24ClN3O4S/c1-15(2)29-18-9-5-16(6-10-18)14-23-24-21(26)20-4-3-13-25(20)30(27,28)19-11-7-17(22)8-12-19/h5-12,14-15,20H,3-4,13H2,1-2H3,(H,24,26)/b23-14+
InChIKeyUREDKEJBYRIWLL-OEAKJJBVSA-N
MW449.96 g/mol
LogP3.43
Rot. Bonds7

About 1-(4-chlorophenyl)sulfonyl-N-[(E)-(4-propan-2-yloxyphenyl)methylideneamino]pyrrolidine-2-carboxamide

1-(4-chlorophenyl)sulfonyl-N-[(E)-(4-propan-2-yloxyphenyl)methylideneamino]pyrrolidine-2-carboxamide (PubChem CID 20846122) has the molecular formula C21H24ClN3O4S and a molecular weight of 449.96 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-N-[(E)-(4-propan-2-yloxyphenyl)methylideneamino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-N-[(E)-(4-propan-2-yloxyphenyl)methylideneamino]pyrrolidine-2-carboxamide
PubChem CID20846122
Molecular FormulaC21H24ClN3O4S
Molecular Weight449.96 g/mol
Exact Mass449.12
IUPAC Name1-(4-chlorophenyl)sulfonyl-N-[(E)-(4-propan-2-yloxyphenyl)methylideneamino]pyrrolidine-2-carboxamide
SMILESCC(C)Oc1ccc(/C=N/NC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H24ClN3O4S/c1-15(2)29-18-9-5-16(6-10-18)14-23-24-21(26)20-4-3-13-25(20)30(27,28)19-11-7-17(22)8-12-19/h5-12,14-15,20H,3-4,13H2,1-2H3,(H,24,26)/b23-14+
InChIKeyUREDKEJBYRIWLL-OEAKJJBVSA-N
XLogP3.43
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 53.43
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

N-[(4-bromophenyl)methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 4117595
1-(4-chlorophenyl)sulfonyl-N-(4-propan-2-yloxyphenyl)pyrrolidine-2-carboxamide
CID 132667017
4-[[[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]hydrazinylidene]methyl]benzoic acid
CID 129437895
(2S)-1-(4-chlorophenyl)sulfonyl-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide
CID 135682812
(2S)-1-(4-chlorophenyl)sulfonyl-N-[(3-ethoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide
CID 1232879
(2S)-1-(4-methylphenyl)sulfonyl-N-[(Z)-(4-propoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide
CID 40877175
N-[(E)-(5-chloro-2-methoxyphenyl)methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 11840279
(2R)-N-[(Z)-(5-bromofuran-2-yl)methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 5429088
(2S)-N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 129441487
1-(4-chlorophenyl)sulfonyl-N-[(2,3-dimethoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide
CID 71966714
1-(4-chlorophenyl)sulfonyl-N-(3-methylbutyl)pyrrolidine-2-carboxamide
CID 3219681
(2S)-N-[(4-chlorophenyl)methyl]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 2311229

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-N-[(E)-(4-propan-2-yloxyphenyl)methylideneamino]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-N-[(E)-(4-propan-2-yloxyphenyl)methylideneamino]pyrrolidine-2-carboxamide (CID 20846122) is 1-(4-chlorophenyl)sulfonyl-N-[(E)-(4-propan-2-yloxyphenyl)methylideneamino]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-N-[(E)-(4-propan-2-yloxyphenyl)methylideneamino]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-N-[(E)-(4-propan-2-yloxyphenyl)methylideneamino]pyrrolidine-2-carboxamide is CC(C)Oc1ccc(/C=N/NC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-N-[(E)-(4-propan-2-yloxyphenyl)methylideneamino]pyrrolidine-2-carboxamide?
The InChIKey is UREDKEJBYRIWLL-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H24ClN3O4S/c1-15(2)29-18-9-5-16(6-10-18)14-23-24-21(26)20-4-3-13-25(20)30(27,28)19-11-7-17(22)8-12-19/h5-12,14-15,20H,3-4,13H2,1-2H3,(H,24,26)/b23-14+.
What are the key properties of 1-(4-chlorophenyl)sulfonyl-N-[(E)-(4-propan-2-yloxyphenyl)methylideneamino]pyrrolidine-2-carboxamide?
1-(4-chlorophenyl)sulfonyl-N-[(E)-(4-propan-2-yloxyphenyl)methylideneamino]pyrrolidine-2-carboxamide has a molecular weight of 449.96 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-N-[(E)-(4-propan-2-yloxyphenyl)methylideneamino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 20846122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).