1-(4-chlorophenyl)sulfonyl-N-[(2,3-dimethoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide

C20H22ClN3O5S — CID 71966714

IUPAC1-(4-chlorophenyl)sulfonyl-N-[(2,3-dimethoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide
SMILESCOc1cccc(C=NNC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)c1OC
InChIInChI=1S/C20H22ClN3O5S/c1-28-18-7-3-5-14(19(18)29-2)13-22-23-20(25)17-6-4-12-24(17)30(26,27)16-10-8-15(21)9-11-16/h3,5,7-11,13,17H,4,6,12H2,1-2H3,(H,23,25)
InChIKeyHHKMMBUUVKKSQT-UHFFFAOYSA-N
MW451.93 g/mol
LogP2.66
Rot. Bonds7

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

1-(4-chlorophenyl)sulfonyl-N-[(2,3-dimethoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide (PubChem CID 71966714) has the molecular formula C20H22ClN3O5S and a molecular weight of 451.93 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-N-[(2,3-dimethoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-N-[(2,3-dimethoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide
PubChem CID71966714
Molecular FormulaC20H22ClN3O5S
Molecular Weight451.93 g/mol
Exact Mass451.10
IUPAC Name1-(4-chlorophenyl)sulfonyl-N-[(2,3-dimethoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide
SMILESCOc1cccc(C=NNC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)c1OC
InChIInChI=1S/C20H22ClN3O5S/c1-28-18-7-3-5-14(19(18)29-2)13-22-23-20(25)17-6-4-12-24(17)30(26,27)16-10-8-15(21)9-11-16/h3,5,7-11,13,17H,4,6,12H2,1-2H3,(H,23,25)
InChIKeyHHKMMBUUVKKSQT-UHFFFAOYSA-N
XLogP2.66
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.93
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(4-chlorophenyl)sulfonyl-N-[(2,3-dimethoxyphenyl)methylideneamino]pyrrolidine-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-[(E)-(5-chloro-2-methoxyphenyl)methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 11840279
(2S)-1-(4-chlorophenyl)sulfonyl-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide
CID 135682812
(2S)-N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 129441487
(2S)-1-(4-chlorophenyl)sulfonyl-N-[(3-ethoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide
CID 1232879
4-[[[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]hydrazinylidene]methyl]benzoic acid
CID 129437895
N-[(4-bromophenyl)methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 4117595
1-(4-chlorophenyl)sulfonyl-N-[(E)-(4-propan-2-yloxyphenyl)methylideneamino]pyrrolidine-2-carboxamide
CID 20846122
1,4-bis(benzenesulfonyl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]piperazine-2-carboxamide
CID 135716737
N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]cyclopropanecarboxamide
CID 6907928
(2S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(2-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 100591301
(2R)-N-[(Z)-(5-bromofuran-2-yl)methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 5429088
methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2357927

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-N-[(2,3-dimethoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-N-[(2,3-dimethoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide (CID 71966714) is 1-(4-chlorophenyl)sulfonyl-N-[(2,3-dimethoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-N-[(2,3-dimethoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-N-[(2,3-dimethoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide is COc1cccc(C=NNC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)c1OC.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-N-[(2,3-dimethoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide?
The InChIKey is HHKMMBUUVKKSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O5S/c1-28-18-7-3-5-14(19(18)29-2)13-22-23-20(25)17-6-4-12-24(17)30(26,27)16-10-8-15(21)9-11-16/h3,5,7-11,13,17H,4,6,12H2,1-2H3,(H,23,25).
What are the key properties of 1-(4-chlorophenyl)sulfonyl-N-[(2,3-dimethoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide?
1-(4-chlorophenyl)sulfonyl-N-[(2,3-dimethoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide has a molecular weight of 451.93 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-N-[(2,3-dimethoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71966714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).