N-(1-anilino-4-methylcyclohexa-2,4-dien-1-yl)-4-methylbenzenesulfonamide

C20H22N2O2S — CID 154096343

IUPACN-(1-anilino-4-methylcyclohexa-2,4-dien-1-yl)-4-methylbenzenesulfonamide
SMILESCC1=CCC(Nc2ccccc2)(NS(=O)(=O)c2ccc(C)cc2)C=C1
InChIInChI=1S/C20H22N2O2S/c1-16-8-10-19(11-9-16)25(23,24)22-20(14-12-17(2)13-15-20)21-18-6-4-3-5-7-18/h3-14,21-22H,15H2,1-2H3
InChIKeyJFKUGKOKSFIFGB-UHFFFAOYSA-N
MW354.48 g/mol
LogP3.99
Rot. Bonds5

About N-(1-anilino-4-methylcyclohexa-2,4-dien-1-yl)-4-methylbenzenesulfonamide

N-(1-anilino-4-methylcyclohexa-2,4-dien-1-yl)-4-methylbenzenesulfonamide (PubChem CID 154096343) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is N-(1-anilino-4-methylcyclohexa-2,4-dien-1-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1-anilino-4-methylcyclohexa-2,4-dien-1-yl)-4-methylbenzenesulfonamide
PubChem CID154096343
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC NameN-(1-anilino-4-methylcyclohexa-2,4-dien-1-yl)-4-methylbenzenesulfonamide
SMILESCC1=CCC(Nc2ccccc2)(NS(=O)(=O)c2ccc(C)cc2)C=C1
InChIInChI=1S/C20H22N2O2S/c1-16-8-10-19(11-9-16)25(23,24)22-20(14-12-17(2)13-15-20)21-18-6-4-3-5-7-18/h3-14,21-22H,15H2,1-2H3
InChIKeyJFKUGKOKSFIFGB-UHFFFAOYSA-N
XLogP3.99
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[(1-phenylcyclopropyl)methyl]benzenesulfonamide
CID 42269303
N-[(2R)-1-chloro-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide
CID 102467096
4-methyl-N-(3-methylphenyl)benzenesulfonamide fluoride
CID 21210525
4-methyl-N-[(1R,2R)-2-(N-methylanilino)cyclopentyl]benzenesulfonamide
CID 11405210
N-[(1R)-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]-4-methylbenzenesulfonamide
CID 97326025
N-[(1R,2R)-2-(4-methylanilino)cyclohexyl]benzenesulfonamide
CID 1121471
4-methyl-N-[[(4S)-4-methyl-4-phenylcyclohex-2-en-1-ylidene]amino]benzenesulfonamide
CID 163067301
strontium bis(1,4-dimethylcyclohexa-2,4-diene-1-sulfonate)
CID 139842170
N-[(1S,2S)-2-anilino-1,2-dihydronaphthalen-1-yl]-4-methylbenzenesulfonamide
CID 134954277
1-methyl-4-(4-phenylphenyl)sulfonylbenzene
CID 2801718
1-methyl-4-[4-(4-phenylphenyl)sulfonylphenyl]benzene
CID 58526721
2-[(4-methylphenyl)sulfonylamino]-N-phenylpropanamide
CID 5205930

Frequently Asked Questions

What is the IUPAC name of N-(1-anilino-4-methylcyclohexa-2,4-dien-1-yl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(1-anilino-4-methylcyclohexa-2,4-dien-1-yl)-4-methylbenzenesulfonamide (CID 154096343) is N-(1-anilino-4-methylcyclohexa-2,4-dien-1-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(1-anilino-4-methylcyclohexa-2,4-dien-1-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(1-anilino-4-methylcyclohexa-2,4-dien-1-yl)-4-methylbenzenesulfonamide is CC1=CCC(Nc2ccccc2)(NS(=O)(=O)c2ccc(C)cc2)C=C1.
What is the InChIKey of N-(1-anilino-4-methylcyclohexa-2,4-dien-1-yl)-4-methylbenzenesulfonamide?
The InChIKey is JFKUGKOKSFIFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-16-8-10-19(11-9-16)25(23,24)22-20(14-12-17(2)13-15-20)21-18-6-4-3-5-7-18/h3-14,21-22H,15H2,1-2H3.
What are the key properties of N-(1-anilino-4-methylcyclohexa-2,4-dien-1-yl)-4-methylbenzenesulfonamide?
N-(1-anilino-4-methylcyclohexa-2,4-dien-1-yl)-4-methylbenzenesulfonamide has a molecular weight of 354.48 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-anilino-4-methylcyclohexa-2,4-dien-1-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 154096343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).