N-[(Z)-3-[(1R,2R)-2-(4-methylbenzoyl)cyclopropyl]-3-oxo-1-phenylprop-1-enyl]benzenesulfonamide

C26H23NO4S — CID 164523754

IUPACN-[(Z)-3-[(1R,2R)-2-(4-methylbenzoyl)cyclopropyl]-3-oxo-1-phenylprop-1-enyl]benzenesulfonamide
SMILESCc1ccc(C(=O)[C@@H]2C[C@H]2C(=O)/C=C(\NS(=O)(=O)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H23NO4S/c1-18-12-14-20(15-13-18)26(29)23-16-22(23)25(28)17-24(19-8-4-2-5-9-19)27-32(30,31)21-10-6-3-7-11-21/h2-15,17,22-23,27H,16H2,1H3/b24-17-/t22-,23-/m1/s1
InChIKeyZCGXUSXMFQTADE-WQUFJVOISA-N
MW445.54 g/mol
LogP4.40
Rot. Bonds8

About N-[(Z)-3-[(1R,2R)-2-(4-methylbenzoyl)cyclopropyl]-3-oxo-1-phenylprop-1-enyl]benzenesulfonamide

N-[(Z)-3-[(1R,2R)-2-(4-methylbenzoyl)cyclopropyl]-3-oxo-1-phenylprop-1-enyl]benzenesulfonamide (PubChem CID 164523754) has the molecular formula C26H23NO4S and a molecular weight of 445.54 g/mol. Its IUPAC name is N-[(Z)-3-[(1R,2R)-2-(4-methylbenzoyl)cyclopropyl]-3-oxo-1-phenylprop-1-enyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(Z)-3-[(1R,2R)-2-(4-methylbenzoyl)cyclopropyl]-3-oxo-1-phenylprop-1-enyl]benzenesulfonamide
PubChem CID164523754
Molecular FormulaC26H23NO4S
Molecular Weight445.54 g/mol
Exact Mass445.13
IUPAC NameN-[(Z)-3-[(1R,2R)-2-(4-methylbenzoyl)cyclopropyl]-3-oxo-1-phenylprop-1-enyl]benzenesulfonamide
SMILESCc1ccc(C(=O)[C@@H]2C[C@H]2C(=O)/C=C(\NS(=O)(=O)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H23NO4S/c1-18-12-14-20(15-13-18)26(29)23-16-22(23)25(28)17-24(19-8-4-2-5-9-19)27-32(30,31)21-10-6-3-7-11-21/h2-15,17,22-23,27H,16H2,1H3/b24-17-/t22-,23-/m1/s1
InChIKeyZCGXUSXMFQTADE-WQUFJVOISA-N
XLogP4.40
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-3-[(1R,2R)-2-(3-chlorobenzoyl)cyclopropyl]-3-oxo-1-phenylprop-1-enyl]-4-methylbenzenesulfonamide
CID 164523762
[(1R,2R)-2-(4-methylbenzoyl)cyclopropyl]-(4-methylphenyl)methanone
CID 12032685
[(1R,2R)-2-benzoylcyclopropyl]-phenylmethanone
CID 12564065
lithium;hydride;N-(4-methylphenyl)sulfonylbenzamide
CID 173095463
N-(benzenesulfonyl)-N'-(4-methylphenyl)sulfonylpropanediamide
CID 135051885
trans-methyl (1S,2S)-2-(4-methylbenzoyl)cyclopropane-1-carboxylate
CID 99992932
4-benzoyl-N-(4-methylphenyl)sulfonylpiperidine-1-carboxamide
CID 110394017
4-methyl-N-(1-phenylethenyl)benzenesulfonamide
CID 11471299
trans-(1S,2S)-2-benzoylcyclopropane-1-carboxylic acid
CID 899673
1-benzamido-3-(4-methylphenyl)sulfonylurea
CID 4142958
N-(4-methylphenyl)sulfonylcyclopropanecarboxamide
CID 46179849
N-[(Z,3R)-3-diphenylphosphinothioyl-1-(4-methylphenyl)-3-phenylprop-1-enyl]-4-methylbenzenesulfonamide
CID 71490225

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[(1R,2R)-2-(4-methylbenzoyl)cyclopropyl]-3-oxo-1-phenylprop-1-enyl]benzenesulfonamide?
The IUPAC name of N-[(Z)-3-[(1R,2R)-2-(4-methylbenzoyl)cyclopropyl]-3-oxo-1-phenylprop-1-enyl]benzenesulfonamide (CID 164523754) is N-[(Z)-3-[(1R,2R)-2-(4-methylbenzoyl)cyclopropyl]-3-oxo-1-phenylprop-1-enyl]benzenesulfonamide.
What is the SMILES notation for N-[(Z)-3-[(1R,2R)-2-(4-methylbenzoyl)cyclopropyl]-3-oxo-1-phenylprop-1-enyl]benzenesulfonamide?
The canonical SMILES for N-[(Z)-3-[(1R,2R)-2-(4-methylbenzoyl)cyclopropyl]-3-oxo-1-phenylprop-1-enyl]benzenesulfonamide is Cc1ccc(C(=O)[C@@H]2C[C@H]2C(=O)/C=C(\NS(=O)(=O)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N-[(Z)-3-[(1R,2R)-2-(4-methylbenzoyl)cyclopropyl]-3-oxo-1-phenylprop-1-enyl]benzenesulfonamide?
The InChIKey is ZCGXUSXMFQTADE-WQUFJVOISA-N. The full InChI is InChI=1S/C26H23NO4S/c1-18-12-14-20(15-13-18)26(29)23-16-22(23)25(28)17-24(19-8-4-2-5-9-19)27-32(30,31)21-10-6-3-7-11-21/h2-15,17,22-23,27H,16H2,1H3/b24-17-/t22-,23-/m1/s1.
What are the key properties of N-[(Z)-3-[(1R,2R)-2-(4-methylbenzoyl)cyclopropyl]-3-oxo-1-phenylprop-1-enyl]benzenesulfonamide?
N-[(Z)-3-[(1R,2R)-2-(4-methylbenzoyl)cyclopropyl]-3-oxo-1-phenylprop-1-enyl]benzenesulfonamide has a molecular weight of 445.54 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[(1R,2R)-2-(4-methylbenzoyl)cyclopropyl]-3-oxo-1-phenylprop-1-enyl]benzenesulfonamide is sourced from PubChem (CID 164523754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).