N-[(Z)-[(1S)-1-(4-hydroxy-2-oxochromen-3-yl)-1-phenyl-5-pyrrolidin-1-ylpentan-3-ylidene]amino]-4-methylbenzenesulfonamide

C31H33N3O5S — CID 98558444

IUPACN-[(Z)-[(1S)-1-(4-hydroxy-2-oxochromen-3-yl)-1-phenyl-5-pyrrolidin-1-ylpentan-3-ylidene]amino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C(\CCN2CCCC2)C[C@@H](c2ccccc2)c2c(O)c3ccccc3oc2=O)cc1
InChIInChI=1S/C31H33N3O5S/c1-22-13-15-25(16-14-22)40(37,38)33-32-24(17-20-34-18-7-8-19-34)21-27(23-9-3-2-4-10-23)29-30(35)26-11-5-6-12-28(26)39-31(29)36/h2-6,9-16,27,33,35H,7-8,17-21H2,1H3/b32-24+/t27-/m0/s1
InChIKeyLDXLXWLEUWPCGQ-ZZBJEOSTSA-N
MW559.69 g/mol
LogP5.15
Rot. Bonds10

About N-[(Z)-[(1S)-1-(4-hydroxy-2-oxochromen-3-yl)-1-phenyl-5-pyrrolidin-1-ylpentan-3-ylidene]amino]-4-methylbenzenesulfonamide

N-[(Z)-[(1S)-1-(4-hydroxy-2-oxochromen-3-yl)-1-phenyl-5-pyrrolidin-1-ylpentan-3-ylidene]amino]-4-methylbenzenesulfonamide (PubChem CID 98558444) has the molecular formula C31H33N3O5S and a molecular weight of 559.69 g/mol. Its IUPAC name is N-[(Z)-[(1S)-1-(4-hydroxy-2-oxochromen-3-yl)-1-phenyl-5-pyrrolidin-1-ylpentan-3-ylidene]amino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(Z)-[(1S)-1-(4-hydroxy-2-oxochromen-3-yl)-1-phenyl-5-pyrrolidin-1-ylpentan-3-ylidene]amino]-4-methylbenzenesulfonamide
PubChem CID98558444
Molecular FormulaC31H33N3O5S
Molecular Weight559.69 g/mol
Exact Mass559.21
IUPAC NameN-[(Z)-[(1S)-1-(4-hydroxy-2-oxochromen-3-yl)-1-phenyl-5-pyrrolidin-1-ylpentan-3-ylidene]amino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C(\CCN2CCCC2)C[C@@H](c2ccccc2)c2c(O)c3ccccc3oc2=O)cc1
InChIInChI=1S/C31H33N3O5S/c1-22-13-15-25(16-14-22)40(37,38)33-32-24(17-20-34-18-7-8-19-34)21-27(23-9-3-2-4-10-23)29-30(35)26-11-5-6-12-28(26)39-31(29)36/h2-6,9-16,27,33,35H,7-8,17-21H2,1H3/b32-24+/t27-/m0/s1
InChIKeyLDXLXWLEUWPCGQ-ZZBJEOSTSA-N
XLogP5.15
TPSA112.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.69
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(4-hydroxy-2-oxochromen-3-yl)-1-phenylpentan-3-ylidene]amino]-4-methylbenzenesulfonamide
CID 54689792
4-hydroxy-3-[(1S,3E)-3-hydroxyimino-1-phenyl-5-pyrrolidin-1-ylpentyl]chromen-2-one
CID 92531112
4-hydroxy-3-[(3E)-1-phenyl-3-(phenylhydrazinylidene)-5-pyrrolidin-1-ylpentyl]chromen-2-one;hydrochloride
CID 54712292
3-[(1S,3Z)-3-hydrazinylidene-1-phenyl-5-pyrrolidin-1-ylpentyl]-4-hydroxychromen-2-one
CID 98558420
3-[(1R,3Z)-3-hydrazinylidene-1-phenyl-5-pyrrolidin-1-ylpentyl]-4-hydroxychromen-2-one
CID 98558418
3-[(3E)-3-hydrazinylidene-1-phenyl-5-pyrrolidin-1-ylpentyl]-4-hydroxychromen-2-one;hydrochloride
CID 54720718
N-[(E)-[(1R)-1-(4-hydroxy-2-oxochromen-3-yl)-1-phenyl-5-pyrrolidin-1-ylpentan-3-ylidene]amino]-2-phenylacetamide
CID 98558570
N-[[1-(4-hydroxy-2-oxochromen-3-yl)-1-phenyl-5-pyrrolidin-1-ylpentan-3-ylidene]amino]-2-phenylacetamide
CID 54704027
2-cyano-N-[[1-(4-hydroxy-2-oxochromen-3-yl)-1-phenyl-5-pyrrolidin-1-ylpentan-3-ylidene]amino]acetamide
CID 54704023
4-hydroxy-3-[(1R)-3-oxo-1-phenyl-5-pyrrolidin-1-ylpentyl]chromen-2-one
CID 92857705
4-hydroxy-3-(3-oxo-1-phenyl-5-pyrrolidin-1-ylpentyl)chromen-2-one;hydrochloride
CID 54695470
N-[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-3-(morpholin-4-ylmethyl)-4-phenylbutan-2-ylidene]amino]-4-methylbenzenesulfonamide;hydrochloride
CID 54712272

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(1S)-1-(4-hydroxy-2-oxochromen-3-yl)-1-phenyl-5-pyrrolidin-1-ylpentan-3-ylidene]amino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(Z)-[(1S)-1-(4-hydroxy-2-oxochromen-3-yl)-1-phenyl-5-pyrrolidin-1-ylpentan-3-ylidene]amino]-4-methylbenzenesulfonamide (CID 98558444) is N-[(Z)-[(1S)-1-(4-hydroxy-2-oxochromen-3-yl)-1-phenyl-5-pyrrolidin-1-ylpentan-3-ylidene]amino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(Z)-[(1S)-1-(4-hydroxy-2-oxochromen-3-yl)-1-phenyl-5-pyrrolidin-1-ylpentan-3-ylidene]amino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(Z)-[(1S)-1-(4-hydroxy-2-oxochromen-3-yl)-1-phenyl-5-pyrrolidin-1-ylpentan-3-ylidene]amino]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C(\CCN2CCCC2)C[C@@H](c2ccccc2)c2c(O)c3ccccc3oc2=O)cc1.
What is the InChIKey of N-[(Z)-[(1S)-1-(4-hydroxy-2-oxochromen-3-yl)-1-phenyl-5-pyrrolidin-1-ylpentan-3-ylidene]amino]-4-methylbenzenesulfonamide?
The InChIKey is LDXLXWLEUWPCGQ-ZZBJEOSTSA-N. The full InChI is InChI=1S/C31H33N3O5S/c1-22-13-15-25(16-14-22)40(37,38)33-32-24(17-20-34-18-7-8-19-34)21-27(23-9-3-2-4-10-23)29-30(35)26-11-5-6-12-28(26)39-31(29)36/h2-6,9-16,27,33,35H,7-8,17-21H2,1H3/b32-24+/t27-/m0/s1.
What are the key properties of N-[(Z)-[(1S)-1-(4-hydroxy-2-oxochromen-3-yl)-1-phenyl-5-pyrrolidin-1-ylpentan-3-ylidene]amino]-4-methylbenzenesulfonamide?
N-[(Z)-[(1S)-1-(4-hydroxy-2-oxochromen-3-yl)-1-phenyl-5-pyrrolidin-1-ylpentan-3-ylidene]amino]-4-methylbenzenesulfonamide has a molecular weight of 559.69 g/mol, XLogP of 5.15, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(1S)-1-(4-hydroxy-2-oxochromen-3-yl)-1-phenyl-5-pyrrolidin-1-ylpentan-3-ylidene]amino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 98558444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).