4,4-dimethyl-1-[[4-[(3-methylphenyl)sulfonylmethyl]cyclohexyl]amino]pentan-2-one

C21H33NO3S — CID 158880096

IUPAC4,4-dimethyl-1-[[4-[(3-methylphenyl)sulfonylmethyl]cyclohexyl]amino]pentan-2-one
SMILESCc1cccc(S(=O)(=O)CC2CCC(NCC(=O)CC(C)(C)C)CC2)c1
InChIInChI=1S/C21H33NO3S/c1-16-6-5-7-20(12-16)26(24,25)15-17-8-10-18(11-9-17)22-14-19(23)13-21(2,3)4/h5-7,12,17-18,22H,8-11,13-15H2,1-4H3
InChIKeyJCXSAGBFVDXVIZ-UHFFFAOYSA-N
MW379.57 g/mol
LogP3.92
Rot. Bonds7

About 4,4-dimethyl-1-[[4-[(3-methylphenyl)sulfonylmethyl]cyclohexyl]amino]pentan-2-one

4,4-dimethyl-1-[[4-[(3-methylphenyl)sulfonylmethyl]cyclohexyl]amino]pentan-2-one (PubChem CID 158880096) has the molecular formula C21H33NO3S and a molecular weight of 379.57 g/mol. Its IUPAC name is 4,4-dimethyl-1-[[4-[(3-methylphenyl)sulfonylmethyl]cyclohexyl]amino]pentan-2-one.

Molecular Properties

Compound Name4,4-dimethyl-1-[[4-[(3-methylphenyl)sulfonylmethyl]cyclohexyl]amino]pentan-2-one
PubChem CID158880096
Molecular FormulaC21H33NO3S
Molecular Weight379.57 g/mol
Exact Mass379.22
IUPAC Name4,4-dimethyl-1-[[4-[(3-methylphenyl)sulfonylmethyl]cyclohexyl]amino]pentan-2-one
SMILESCc1cccc(S(=O)(=O)CC2CCC(NCC(=O)CC(C)(C)C)CC2)c1
InChIInChI=1S/C21H33NO3S/c1-16-6-5-7-20(12-16)26(24,25)15-17-8-10-18(11-9-17)22-14-19(23)13-21(2,3)4/h5-7,12,17-18,22H,8-11,13-15H2,1-4H3
InChIKeyJCXSAGBFVDXVIZ-UHFFFAOYSA-N
XLogP3.92
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.57
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4,4-dimethyl-1-[[4-[(3-methylphenyl)sulfonylmethyl]cyclohexyl]amino]pentan-2-one with MolForge

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Related Compounds

3-cyclohexyl-N-[4-[(3-methylphenyl)sulfonylmethyl]cyclohexyl]propanamide
CID 162215890
tert-butyl N-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]carbamate
CID 67054720
1-cyclopropyl-2-(3-methylphenyl)sulfonylethanol
CID 106585298
tert-butyl-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]carbamic acid
CID 67054746
4-[(3-methylphenyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 60808567
N-[[4-[[2-(tert-butylamino)-2-oxoethyl]amino]cyclohexyl]methyl]-3-methylbenzamide
CID 67567267
3-cyclopropyl-N-hydroxy-2-[(3-methylphenyl)sulfonylamino]propanamide
CID 10086045
tert-butyl N-[(1R,3S)-3-(benzenesulfonylmethyl)cyclopentyl]carbamate
CID 21109996
1-[4-(benzenesulfonylmethyl)piperidin-1-yl]ethanone
CID 110661935
N-cyclooctyl-3-methylbenzenesulfonamide
CID 2497018
N-cycloheptyl-2-[(3-methylphenyl)sulfonylamino]acetamide
CID 112995022
2-[(4-ethylcyclohexyl)amino]-N-phenylacetamide
CID 60958245

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-[[4-[(3-methylphenyl)sulfonylmethyl]cyclohexyl]amino]pentan-2-one?
The IUPAC name of 4,4-dimethyl-1-[[4-[(3-methylphenyl)sulfonylmethyl]cyclohexyl]amino]pentan-2-one (CID 158880096) is 4,4-dimethyl-1-[[4-[(3-methylphenyl)sulfonylmethyl]cyclohexyl]amino]pentan-2-one.
What is the SMILES notation for 4,4-dimethyl-1-[[4-[(3-methylphenyl)sulfonylmethyl]cyclohexyl]amino]pentan-2-one?
The canonical SMILES for 4,4-dimethyl-1-[[4-[(3-methylphenyl)sulfonylmethyl]cyclohexyl]amino]pentan-2-one is Cc1cccc(S(=O)(=O)CC2CCC(NCC(=O)CC(C)(C)C)CC2)c1.
What is the InChIKey of 4,4-dimethyl-1-[[4-[(3-methylphenyl)sulfonylmethyl]cyclohexyl]amino]pentan-2-one?
The InChIKey is JCXSAGBFVDXVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO3S/c1-16-6-5-7-20(12-16)26(24,25)15-17-8-10-18(11-9-17)22-14-19(23)13-21(2,3)4/h5-7,12,17-18,22H,8-11,13-15H2,1-4H3.
What are the key properties of 4,4-dimethyl-1-[[4-[(3-methylphenyl)sulfonylmethyl]cyclohexyl]amino]pentan-2-one?
4,4-dimethyl-1-[[4-[(3-methylphenyl)sulfonylmethyl]cyclohexyl]amino]pentan-2-one has a molecular weight of 379.57 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-[[4-[(3-methylphenyl)sulfonylmethyl]cyclohexyl]amino]pentan-2-one is sourced from PubChem (CID 158880096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).