N-benzyl-4-methyl-N-(6-oxocyclohexen-1-yl)benzenesulfonamide

C20H21NO3S — CID 12604667

IUPACN-benzyl-4-methyl-N-(6-oxocyclohexen-1-yl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(Cc2ccccc2)C2=CCCCC2=O)cc1
InChIInChI=1S/C20H21NO3S/c1-16-11-13-18(14-12-16)25(23,24)21(15-17-7-3-2-4-8-17)19-9-5-6-10-20(19)22/h2-4,7-9,11-14H,5-6,10,15H2,1H3
InChIKeyPZYHXWXDYBFFPF-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.82
Rot. Bonds5

About N-benzyl-4-methyl-N-(6-oxocyclohexen-1-yl)benzenesulfonamide

N-benzyl-4-methyl-N-(6-oxocyclohexen-1-yl)benzenesulfonamide (PubChem CID 12604667) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is N-benzyl-4-methyl-N-(6-oxocyclohexen-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-4-methyl-N-(6-oxocyclohexen-1-yl)benzenesulfonamide
PubChem CID12604667
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC NameN-benzyl-4-methyl-N-(6-oxocyclohexen-1-yl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(Cc2ccccc2)C2=CCCCC2=O)cc1
InChIInChI=1S/C20H21NO3S/c1-16-11-13-18(14-12-16)25(23,24)21(15-17-7-3-2-4-8-17)19-9-5-6-10-20(19)22/h2-4,7-9,11-14H,5-6,10,15H2,1H3
InChIKeyPZYHXWXDYBFFPF-UHFFFAOYSA-N
XLogP3.82
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(benzenesulfonyl)-2-phenyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 51358989
1-[1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 6609985
1-[2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 11639263
N-(1-Benzyl-5-methyl-2-oxo-1,2-dihydro-pyridin-3-yl)-4-methyl-benzenesulfonamide
CID 3231708
[4-(dibutylamino)-2-methyl-1,1-dioxido-2H-1,2-benzothiazin-3-yl](phenyl)methanone
CID 3461032
2-(1-Benzyl-4-oxo-2,3-dihydropyridin-6-yl)ethyl 4-methylbenzenesulfonate
CID 44202099
1-[2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 11639374
1-[1-(2-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 51358995
1-[1-(3-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 51359261
[4-(dibutylamino)-2-ethyl-1,1-dioxido-2H-1,2-benzothiazin-3-yl](phenyl)methanone
CID 1729650
2-benzyl-1-(phenylsulfonyl)-1,2-dihydropyridin-3(6H)-one
CID 44413786
1-(4-Methylphenyl)sulfonyl-2-phenylpiperidin-4-one
CID 44825800

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-methyl-N-(6-oxocyclohexen-1-yl)benzenesulfonamide?
The IUPAC name of N-benzyl-4-methyl-N-(6-oxocyclohexen-1-yl)benzenesulfonamide (CID 12604667) is N-benzyl-4-methyl-N-(6-oxocyclohexen-1-yl)benzenesulfonamide.
What is the SMILES notation for N-benzyl-4-methyl-N-(6-oxocyclohexen-1-yl)benzenesulfonamide?
The canonical SMILES for N-benzyl-4-methyl-N-(6-oxocyclohexen-1-yl)benzenesulfonamide is Cc1ccc(S(=O)(=O)N(Cc2ccccc2)C2=CCCCC2=O)cc1.
What is the InChIKey of N-benzyl-4-methyl-N-(6-oxocyclohexen-1-yl)benzenesulfonamide?
The InChIKey is PZYHXWXDYBFFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3S/c1-16-11-13-18(14-12-16)25(23,24)21(15-17-7-3-2-4-8-17)19-9-5-6-10-20(19)22/h2-4,7-9,11-14H,5-6,10,15H2,1H3.
What are the key properties of N-benzyl-4-methyl-N-(6-oxocyclohexen-1-yl)benzenesulfonamide?
N-benzyl-4-methyl-N-(6-oxocyclohexen-1-yl)benzenesulfonamide has a molecular weight of 355.46 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-methyl-N-(6-oxocyclohexen-1-yl)benzenesulfonamide is sourced from PubChem (CID 12604667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).