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

C26H22ClNO4S — CID 164523762

IUPACN-[(Z)-3-[(1R,2R)-2-(3-chlorobenzoyl)cyclopropyl]-3-oxo-1-phenylprop-1-enyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/C(=C\C(=O)[C@@H]2C[C@H]2C(=O)c2cccc(Cl)c2)c2ccccc2)cc1
InChIInChI=1S/C26H22ClNO4S/c1-17-10-12-21(13-11-17)33(31,32)28-24(18-6-3-2-4-7-18)16-25(29)22-15-23(22)26(30)19-8-5-9-20(27)14-19/h2-14,16,22-23,28H,15H2,1H3/b24-16-/t22-,23-/m1/s1
InChIKeyIOFHQUQAQGGXTJ-ACSSMRJVSA-N
MW479.99 g/mol
LogP5.06
Rot. Bonds8

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

N-[(Z)-3-[(1R,2R)-2-(3-chlorobenzoyl)cyclopropyl]-3-oxo-1-phenylprop-1-enyl]-4-methylbenzenesulfonamide (PubChem CID 164523762) has the molecular formula C26H22ClNO4S and a molecular weight of 479.99 g/mol. Its IUPAC name is N-[(Z)-3-[(1R,2R)-2-(3-chlorobenzoyl)cyclopropyl]-3-oxo-1-phenylprop-1-enyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(Z)-3-[(1R,2R)-2-(3-chlorobenzoyl)cyclopropyl]-3-oxo-1-phenylprop-1-enyl]-4-methylbenzenesulfonamide
PubChem CID164523762
Molecular FormulaC26H22ClNO4S
Molecular Weight479.99 g/mol
Exact Mass479.10
IUPAC NameN-[(Z)-3-[(1R,2R)-2-(3-chlorobenzoyl)cyclopropyl]-3-oxo-1-phenylprop-1-enyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/C(=C\C(=O)[C@@H]2C[C@H]2C(=O)c2cccc(Cl)c2)c2ccccc2)cc1
InChIInChI=1S/C26H22ClNO4S/c1-17-10-12-21(13-11-17)33(31,32)28-24(18-6-3-2-4-7-18)16-25(29)22-15-23(22)26(30)19-8-5-9-20(27)14-19/h2-14,16,22-23,28H,15H2,1H3/b24-16-/t22-,23-/m1/s1
InChIKeyIOFHQUQAQGGXTJ-ACSSMRJVSA-N
XLogP5.06
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.99
LogP ≤ 55.06
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-(4-methylbenzoyl)cyclopropyl]-3-oxo-1-phenylprop-1-enyl]benzenesulfonamide
CID 164523754
lithium;hydride;N-(4-methylphenyl)sulfonylbenzamide
CID 173095463
ethyl (Z)-3-(2,4-dichlorophenyl)-3-[(4-methylphenyl)sulfonylamino]prop-2-enoate
CID 134933796
(NE)-N-[(3-chlorophenyl)-phenylmethylidene]-4-methylbenzenesulfonamide
CID 134997731
4-methyl-N-(1-phenylethenyl)benzenesulfonamide
CID 11471299
N-(2-benzoyl-5-chlorophenyl)-4-methylbenzenesulfonamide
CID 19133397
N-(4-chlorophenyl)sulfonyl-4-(4-methylphenyl)benzamide
CID 56655954
N-(benzenesulfonyl)-N'-(4-methylphenyl)sulfonylpropanediamide
CID 135051885
4-benzoyl-N-(4-methylphenyl)sulfonylpiperidine-1-carboxamide
CID 110394017
[(E)-1-(3-chlorophenyl)-2-cyanoethenyl] 4-methylbenzenesulfonate
CID 18511187
1-benzamido-3-(4-methylphenyl)sulfonylurea
CID 4142958
[1-(3-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16572948

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[(1R,2R)-2-(3-chlorobenzoyl)cyclopropyl]-3-oxo-1-phenylprop-1-enyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(Z)-3-[(1R,2R)-2-(3-chlorobenzoyl)cyclopropyl]-3-oxo-1-phenylprop-1-enyl]-4-methylbenzenesulfonamide (CID 164523762) is N-[(Z)-3-[(1R,2R)-2-(3-chlorobenzoyl)cyclopropyl]-3-oxo-1-phenylprop-1-enyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(Z)-3-[(1R,2R)-2-(3-chlorobenzoyl)cyclopropyl]-3-oxo-1-phenylprop-1-enyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(Z)-3-[(1R,2R)-2-(3-chlorobenzoyl)cyclopropyl]-3-oxo-1-phenylprop-1-enyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N/C(=C\C(=O)[C@@H]2C[C@H]2C(=O)c2cccc(Cl)c2)c2ccccc2)cc1.
What is the InChIKey of N-[(Z)-3-[(1R,2R)-2-(3-chlorobenzoyl)cyclopropyl]-3-oxo-1-phenylprop-1-enyl]-4-methylbenzenesulfonamide?
The InChIKey is IOFHQUQAQGGXTJ-ACSSMRJVSA-N. The full InChI is InChI=1S/C26H22ClNO4S/c1-17-10-12-21(13-11-17)33(31,32)28-24(18-6-3-2-4-7-18)16-25(29)22-15-23(22)26(30)19-8-5-9-20(27)14-19/h2-14,16,22-23,28H,15H2,1H3/b24-16-/t22-,23-/m1/s1.
What are the key properties of N-[(Z)-3-[(1R,2R)-2-(3-chlorobenzoyl)cyclopropyl]-3-oxo-1-phenylprop-1-enyl]-4-methylbenzenesulfonamide?
N-[(Z)-3-[(1R,2R)-2-(3-chlorobenzoyl)cyclopropyl]-3-oxo-1-phenylprop-1-enyl]-4-methylbenzenesulfonamide has a molecular weight of 479.99 g/mol, XLogP of 5.06, 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-(3-chlorobenzoyl)cyclopropyl]-3-oxo-1-phenylprop-1-enyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 164523762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).