1-(2-cyclohexyl-3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one

C27H40O3S — CID 151755782

IUPAC1-(2-cyclohexyl-3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one
SMILESCc1ccc(S(=O)(=O)C(C)(C)C(=O)C23C(C4CCCCC4)C(C)CCC2C3(C)C)cc1
InChIInChI=1S/C27H40O3S/c1-18-12-15-21(16-13-18)31(29,30)26(5,6)24(28)27-22(25(27,3)4)17-14-19(2)23(27)20-10-8-7-9-11-20/h12-13,15-16,19-20,22-23H,7-11,14,17H2,1-6H3
InChIKeyRPMUKHVUMOARDO-UHFFFAOYSA-N
MW444.68 g/mol
LogP6.39
Rot. Bonds5

About 1-(2-cyclohexyl-3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one

1-(2-cyclohexyl-3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one (PubChem CID 151755782) has the molecular formula C27H40O3S and a molecular weight of 444.68 g/mol. Its IUPAC name is 1-(2-cyclohexyl-3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one.

Molecular Properties

Compound Name1-(2-cyclohexyl-3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one
PubChem CID151755782
Molecular FormulaC27H40O3S
Molecular Weight444.68 g/mol
Exact Mass444.27
IUPAC Name1-(2-cyclohexyl-3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one
SMILESCc1ccc(S(=O)(=O)C(C)(C)C(=O)C23C(C4CCCCC4)C(C)CCC2C3(C)C)cc1
InChIInChI=1S/C27H40O3S/c1-18-12-15-21(16-13-18)31(29,30)26(5,6)24(28)27-22(25(27,3)4)17-14-19(2)23(27)20-10-8-7-9-11-20/h12-13,15-16,19-20,22-23H,7-11,14,17H2,1-6H3
InChIKeyRPMUKHVUMOARDO-UHFFFAOYSA-N
XLogP6.39
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.68
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(2-cyclohexyl-3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one with MolForge

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Related Compounds

3-amino-1-cyclohexyl-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one
CID 152662603
tert-butyl N-[(cyclohexylamino)-(4-methylphenyl)-oxo-λ6-sulfanylidene]carbamate
CID 46222281
bis(4-methylbenzenesulfonate);9-[2-(9-phosphoniabicyclo[3.3.1]nonan-9-yl)ethyl]-9-phosphoniabicyclo[3.3.1]nonane
CID 10876046
2-methyl-2-(4-methylphenyl)sulfonyl-1-phenylpropan-1-one
CID 13445258
(4aS,8aS)-6-[1-isocyano-1-(4-methylphenyl)sulfonylethyl]-8a-methyl-2,3,4,4a,7,8-hexahydro-1H-naphthalene
CID 10021256
(2S)-N-cycloheptyl-2-methyl-1-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide
CID 92705822
(2-cyclohexylcyclohexyl) 4-methylbenzenesulfonate
CID 18989073
1-(4-benzoylphenyl)-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one
CID 141452224
(3R,3aR,7aR)-3,3a-dimethyl-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 10063837
bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)
CID 23230882
tert-butyl 2-[(S)-cyclohexyl-[(4-methylphenyl)sulfonylamino]methyl]prop-2-enoate
CID 102169340
1-methyl-4-(tribromomethylsulfonyl)benzene
CID 562875

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohexyl-3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one?
The IUPAC name of 1-(2-cyclohexyl-3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one (CID 151755782) is 1-(2-cyclohexyl-3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one.
What is the SMILES notation for 1-(2-cyclohexyl-3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one?
The canonical SMILES for 1-(2-cyclohexyl-3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one is Cc1ccc(S(=O)(=O)C(C)(C)C(=O)C23C(C4CCCCC4)C(C)CCC2C3(C)C)cc1.
What is the InChIKey of 1-(2-cyclohexyl-3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one?
The InChIKey is RPMUKHVUMOARDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O3S/c1-18-12-15-21(16-13-18)31(29,30)26(5,6)24(28)27-22(25(27,3)4)17-14-19(2)23(27)20-10-8-7-9-11-20/h12-13,15-16,19-20,22-23H,7-11,14,17H2,1-6H3.
What are the key properties of 1-(2-cyclohexyl-3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one?
1-(2-cyclohexyl-3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one has a molecular weight of 444.68 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexyl-3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one is sourced from PubChem (CID 151755782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).