N-[(E)-(5-chloro-2-methoxyphenyl)methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide

C19H19Cl2N3O4S — CID 11840279

IUPACN-[(E)-(5-chloro-2-methoxyphenyl)methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCOc1ccc(Cl)cc1/C=N/NC(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H19Cl2N3O4S/c1-28-18-9-6-15(21)11-13(18)12-22-23-19(25)17-3-2-10-24(17)29(26,27)16-7-4-14(20)5-8-16/h4-9,11-12,17H,2-3,10H2,1H3,(H,23,25)/b22-12+
InChIKeyRBEQUMOFVVMNAC-WSDLNYQXSA-N
MW456.35 g/mol
LogP3.31
Rot. Bonds6

About N-[(E)-(5-chloro-2-methoxyphenyl)methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide

N-[(E)-(5-chloro-2-methoxyphenyl)methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 11840279) has the molecular formula C19H19Cl2N3O4S and a molecular weight of 456.35 g/mol. Its IUPAC name is N-[(E)-(5-chloro-2-methoxyphenyl)methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-(5-chloro-2-methoxyphenyl)methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID11840279
Molecular FormulaC19H19Cl2N3O4S
Molecular Weight456.35 g/mol
Exact Mass455.05
IUPAC NameN-[(E)-(5-chloro-2-methoxyphenyl)methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCOc1ccc(Cl)cc1/C=N/NC(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H19Cl2N3O4S/c1-28-18-9-6-15(21)11-13(18)12-22-23-19(25)17-3-2-10-24(17)29(26,27)16-7-4-14(20)5-8-16/h4-9,11-12,17H,2-3,10H2,1H3,(H,23,25)/b22-12+
InChIKeyRBEQUMOFVVMNAC-WSDLNYQXSA-N
XLogP3.31
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.35
LogP ≤ 53.31
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

1-(4-chlorophenyl)sulfonyl-N-[(2,3-dimethoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide
CID 71966714
(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
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
1-(4-chlorophenyl)sulfonyl-N-[(E)-(4-propan-2-yloxyphenyl)methylideneamino]pyrrolidine-2-carboxamide
CID 20846122
(2S)-1-(4-chlorophenyl)sulfonyl-N-[(3-ethoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide
CID 1232879
(2R)-N-(5-chloro-2-methoxyphenyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 1468417
(2R)-N-[(Z)-(5-bromofuran-2-yl)methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 5429088
(2S)-N-(5-chloro-2-methoxyphenyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 1468418
methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2357927
(2S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(2-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 100591301

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-chloro-2-methoxyphenyl)methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-[(E)-(5-chloro-2-methoxyphenyl)methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 11840279) is N-[(E)-(5-chloro-2-methoxyphenyl)methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(E)-(5-chloro-2-methoxyphenyl)methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[(E)-(5-chloro-2-methoxyphenyl)methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide is COc1ccc(Cl)cc1/C=N/NC(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[(E)-(5-chloro-2-methoxyphenyl)methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is RBEQUMOFVVMNAC-WSDLNYQXSA-N. The full InChI is InChI=1S/C19H19Cl2N3O4S/c1-28-18-9-6-15(21)11-13(18)12-22-23-19(25)17-3-2-10-24(17)29(26,27)16-7-4-14(20)5-8-16/h4-9,11-12,17H,2-3,10H2,1H3,(H,23,25)/b22-12+.
What are the key properties of N-[(E)-(5-chloro-2-methoxyphenyl)methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide?
N-[(E)-(5-chloro-2-methoxyphenyl)methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 456.35 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-chloro-2-methoxyphenyl)methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 11840279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).