4-methyl-N-[[(1R,4R)-4-methyl-5-phenylcyclohex-2-en-1-yl]methyl]-N-(2-methylpropyl)benzenesulfonamide

C25H33NO2S — CID 102083215

IUPAC4-methyl-N-[[(1R,4R)-4-methyl-5-phenylcyclohex-2-en-1-yl]methyl]-N-(2-methylpropyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)C[C@H]2C=C[C@@H](C)C(c3ccccc3)C2)cc1
InChIInChI=1S/C25H33NO2S/c1-19(2)17-26(29(27,28)24-14-10-20(3)11-15-24)18-22-13-12-21(4)25(16-22)23-8-6-5-7-9-23/h5-15,19,21-22,25H,16-18H2,1-4H3/t21-,22+,25?/m1/s1
InChIKeyKIPGOPIVPGGOFZ-RTIVMORXSA-N
MW411.61 g/mol
LogP5.64
Rot. Bonds7

About 4-methyl-N-[[(1R,4R)-4-methyl-5-phenylcyclohex-2-en-1-yl]methyl]-N-(2-methylpropyl)benzenesulfonamide

4-methyl-N-[[(1R,4R)-4-methyl-5-phenylcyclohex-2-en-1-yl]methyl]-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 102083215) has the molecular formula C25H33NO2S and a molecular weight of 411.61 g/mol. Its IUPAC name is 4-methyl-N-[[(1R,4R)-4-methyl-5-phenylcyclohex-2-en-1-yl]methyl]-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[[(1R,4R)-4-methyl-5-phenylcyclohex-2-en-1-yl]methyl]-N-(2-methylpropyl)benzenesulfonamide
PubChem CID102083215
Molecular FormulaC25H33NO2S
Molecular Weight411.61 g/mol
Exact Mass411.22
IUPAC Name4-methyl-N-[[(1R,4R)-4-methyl-5-phenylcyclohex-2-en-1-yl]methyl]-N-(2-methylpropyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)C[C@H]2C=C[C@@H](C)C(c3ccccc3)C2)cc1
InChIInChI=1S/C25H33NO2S/c1-19(2)17-26(29(27,28)24-14-10-20(3)11-15-24)18-22-13-12-21(4)25(16-22)23-8-6-5-7-9-23/h5-15,19,21-22,25H,16-18H2,1-4H3/t21-,22+,25?/m1/s1
InChIKeyKIPGOPIVPGGOFZ-RTIVMORXSA-N
XLogP5.64
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.61
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-methyl-N-[[(1R,4R)-4-methyl-5-phenylcyclohex-2-en-1-yl]methyl]-N-(2-methylpropyl)benzenesulfonamide with MolForge

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Related Compounds

Piperidine, 1-(p-tolylsulfonyl)-
CID 78431
Isoquinoline, 1,2,3,4-tetrahydro-2-(p-tolylsulfonyl)-
CID 276460
p-Toluenesulfonamide, N,N-diethyl-
CID 69539
1'-((4-Methylphenyl)sulfonyl)spiro(1H-indene-1,4'-piperidine)
CID 9797987
1'-([1,1'-Biphenyl]-2-ylsulfonyl)-4-methyl-1,4'-bipiperidine
CID 118308394
N-methyl-N-[2-phenyl-4-(4-phenyl-1-piperidyl)butyl]benzenesulfonamide
CID 478308
[2-(3-Fluorophenyl)-4-(4-phenylpiperidyl)butyl]methyl(phenylsulfonyl)amine
CID 479858
[2-(3-Ethylphenyl)-4-(4-phenylpiperidyl)butyl]methyl(phenylsulfonyl)amine
CID 479859
Methyl[2-(4-methylphenyl)-4-(4-phenylpiperidyl)butyl](phenylsulfonyl)amine
CID 479865
[2-(3,5-Dimethylphenyl)-4-(4-phenylpiperidyl)butyl]methyl(phenylsulfonyl)amine
CID 479868
[2-(3,4-Difluorophenyl)-4-(4-phenylpiperidyl)butyl]methyl(phenylsulfonyl)amine
CID 479870
[2-(4-Fluoro-3-methylphenyl)-4-(4-phenylpiperidyl)butyl]methyl(phenylsulfonyl)amine
CID 479872

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[(1R,4R)-4-methyl-5-phenylcyclohex-2-en-1-yl]methyl]-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 4-methyl-N-[[(1R,4R)-4-methyl-5-phenylcyclohex-2-en-1-yl]methyl]-N-(2-methylpropyl)benzenesulfonamide (CID 102083215) is 4-methyl-N-[[(1R,4R)-4-methyl-5-phenylcyclohex-2-en-1-yl]methyl]-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[[(1R,4R)-4-methyl-5-phenylcyclohex-2-en-1-yl]methyl]-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[[(1R,4R)-4-methyl-5-phenylcyclohex-2-en-1-yl]methyl]-N-(2-methylpropyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)N(CC(C)C)C[C@H]2C=C[C@@H](C)C(c3ccccc3)C2)cc1.
What is the InChIKey of 4-methyl-N-[[(1R,4R)-4-methyl-5-phenylcyclohex-2-en-1-yl]methyl]-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is KIPGOPIVPGGOFZ-RTIVMORXSA-N. The full InChI is InChI=1S/C25H33NO2S/c1-19(2)17-26(29(27,28)24-14-10-20(3)11-15-24)18-22-13-12-21(4)25(16-22)23-8-6-5-7-9-23/h5-15,19,21-22,25H,16-18H2,1-4H3/t21-,22+,25?/m1/s1.
What are the key properties of 4-methyl-N-[[(1R,4R)-4-methyl-5-phenylcyclohex-2-en-1-yl]methyl]-N-(2-methylpropyl)benzenesulfonamide?
4-methyl-N-[[(1R,4R)-4-methyl-5-phenylcyclohex-2-en-1-yl]methyl]-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 411.61 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[[(1R,4R)-4-methyl-5-phenylcyclohex-2-en-1-yl]methyl]-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 102083215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).