N-[2-benzoyl-1-(4-ethylphenyl)prop-2-enyl]-4-methylbenzenesulfonamide

C25H25NO3S — CID 10927925

IUPACN-[2-benzoyl-1-(4-ethylphenyl)prop-2-enyl]-4-methylbenzenesulfonamide
SMILESC=C(C(=O)c1ccccc1)C(NS(=O)(=O)c1ccc(C)cc1)c1ccc(CC)cc1
InChIInChI=1S/C25H25NO3S/c1-4-20-12-14-21(15-13-20)24(19(3)25(27)22-8-6-5-7-9-22)26-30(28,29)23-16-10-18(2)11-17-23/h5-17,24,26H,3-4H2,1-2H3
InChIKeyMMYXHPNVIXKWHC-UHFFFAOYSA-N
MW419.55 g/mol
LogP5.02
Rot. Bonds8

About N-[2-benzoyl-1-(4-ethylphenyl)prop-2-enyl]-4-methylbenzenesulfonamide

N-[2-benzoyl-1-(4-ethylphenyl)prop-2-enyl]-4-methylbenzenesulfonamide (PubChem CID 10927925) has the molecular formula C25H25NO3S and a molecular weight of 419.55 g/mol. Its IUPAC name is N-[2-benzoyl-1-(4-ethylphenyl)prop-2-enyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-benzoyl-1-(4-ethylphenyl)prop-2-enyl]-4-methylbenzenesulfonamide
PubChem CID10927925
Molecular FormulaC25H25NO3S
Molecular Weight419.55 g/mol
Exact Mass419.16
IUPAC NameN-[2-benzoyl-1-(4-ethylphenyl)prop-2-enyl]-4-methylbenzenesulfonamide
SMILESC=C(C(=O)c1ccccc1)C(NS(=O)(=O)c1ccc(C)cc1)c1ccc(CC)cc1
InChIInChI=1S/C25H25NO3S/c1-4-20-12-14-21(15-13-20)24(19(3)25(27)22-8-6-5-7-9-22)26-30(28,29)23-16-10-18(2)11-17-23/h5-17,24,26H,3-4H2,1-2H3
InChIKeyMMYXHPNVIXKWHC-UHFFFAOYSA-N
XLogP5.02
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.55
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenyl 2-[(S)-(4-ethylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]prop-2-enoate
CID 102465480
ethyl 2-[(R)-[(4-methylphenyl)sulfonylamino]-phenylmethyl]prop-2-enoate
CID 13360721
ethyl 2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]prop-2-enoate
CID 11089671
methyl 2-[(R)-[(4-methylphenyl)sulfonylamino]-phenylmethyl]prop-2-enoate
CID 14352064
N-[(1R)-1-(4-fluorophenyl)-2-methylidene-3-oxopentyl]-4-methylbenzenesulfonamide
CID 134926200
ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 67891408
N-[(Z)-3-iodo-1,2,3-triphenylprop-2-enyl]-4-methylbenzenesulfonamide
CID 10840704
N-(4-ethylphenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3913906
N-[(Z)-2-(4-chlorobenzoyl)-1-phenylpent-2-enyl]-4-methylbenzenesulfonamide
CID 46844306
(2R)-N-butyl-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetamide
CID 102010985
ethylsulfanyl 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 67587191
N-[(Z)-2-(4-methoxybenzoyl)-1-phenylpent-2-enyl]-4-methylbenzenesulfonamide
CID 46844305

Frequently Asked Questions

What is the IUPAC name of N-[2-benzoyl-1-(4-ethylphenyl)prop-2-enyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-benzoyl-1-(4-ethylphenyl)prop-2-enyl]-4-methylbenzenesulfonamide (CID 10927925) is N-[2-benzoyl-1-(4-ethylphenyl)prop-2-enyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-benzoyl-1-(4-ethylphenyl)prop-2-enyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-benzoyl-1-(4-ethylphenyl)prop-2-enyl]-4-methylbenzenesulfonamide is C=C(C(=O)c1ccccc1)C(NS(=O)(=O)c1ccc(C)cc1)c1ccc(CC)cc1.
What is the InChIKey of N-[2-benzoyl-1-(4-ethylphenyl)prop-2-enyl]-4-methylbenzenesulfonamide?
The InChIKey is MMYXHPNVIXKWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO3S/c1-4-20-12-14-21(15-13-20)24(19(3)25(27)22-8-6-5-7-9-22)26-30(28,29)23-16-10-18(2)11-17-23/h5-17,24,26H,3-4H2,1-2H3.
What are the key properties of N-[2-benzoyl-1-(4-ethylphenyl)prop-2-enyl]-4-methylbenzenesulfonamide?
N-[2-benzoyl-1-(4-ethylphenyl)prop-2-enyl]-4-methylbenzenesulfonamide has a molecular weight of 419.55 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-benzoyl-1-(4-ethylphenyl)prop-2-enyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 10927925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).