(2S)-N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide

C26H25Cl2N3O5S — CID 129441487

IUPAC(2S)-N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCOc1cc(C=NNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C26H25Cl2N3O5S/c1-35-25-15-19(6-13-24(25)36-17-18-4-7-20(27)8-5-18)16-29-30-26(32)23-3-2-14-31(23)37(33,34)22-11-9-21(28)10-12-22/h4-13,15-16,23H,2-3,14,17H2,1H3,(H,30,32)/t23-/m0/s1
InChIKeyZVGNOKPLPFFEKS-QHCPKHFHSA-N
MW562.48 g/mol
LogP4.88
Rot. Bonds9

About (2S)-N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide

(2S)-N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 129441487) has the molecular formula C26H25Cl2N3O5S and a molecular weight of 562.48 g/mol. Its IUPAC name is (2S)-N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID129441487
Molecular FormulaC26H25Cl2N3O5S
Molecular Weight562.48 g/mol
Exact Mass561.09
IUPAC Name(2S)-N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCOc1cc(C=NNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C26H25Cl2N3O5S/c1-35-25-15-19(6-13-24(25)36-17-18-4-7-20(27)8-5-18)16-29-30-26(32)23-3-2-14-31(23)37(33,34)22-11-9-21(28)10-12-22/h4-13,15-16,23H,2-3,14,17H2,1H3,(H,30,32)/t23-/m0/s1
InChIKeyZVGNOKPLPFFEKS-QHCPKHFHSA-N
XLogP4.88
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.48
LogP ≤ 54.88
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'}

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Related Compounds

(2S)-1-(4-chlorophenyl)sulfonyl-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide
CID 135682812
N-[(E)-(5-chloro-2-methoxyphenyl)methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 11840279
(2S)-1-(4-chlorophenyl)sulfonyl-N-[(3-ethoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide
CID 1232879
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-[(2,3-dimethoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide
CID 71966714
1-(4-chlorophenyl)sulfonyl-N-[(E)-(4-propan-2-yloxyphenyl)methylideneamino]pyrrolidine-2-carboxamide
CID 20846122
4-chloro-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 6087922
3-chloro-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-methylbenzamide
CID 126058582
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3,4,5-trimethoxybenzamide
CID 6031125
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-methoxybenzamide
CID 3623673
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-methylbenzenesulfonamide
CID 6248419

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 129441487) is (2S)-N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide is COc1cc(C=NNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of (2S)-N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is ZVGNOKPLPFFEKS-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H25Cl2N3O5S/c1-35-25-15-19(6-13-24(25)36-17-18-4-7-20(27)8-5-18)16-29-30-26(32)23-3-2-14-31(23)37(33,34)22-11-9-21(28)10-12-22/h4-13,15-16,23H,2-3,14,17H2,1H3,(H,30,32)/t23-/m0/s1.
What are the key properties of (2S)-N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide?
(2S)-N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 562.48 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 129441487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).