1-[[4,5-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]cyclohexyl]methylsulfonyl]-4-methylbenzene

C24H32O4S2 — CID 135305328

IUPAC1-[[4,5-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]cyclohexyl]methylsulfonyl]-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)CC2CC(C)C(C)CC2CS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H32O4S2/c1-17-5-9-23(10-6-17)29(25,26)15-21-13-19(3)20(4)14-22(21)16-30(27,28)24-11-7-18(2)8-12-24/h5-12,19-22H,13-16H2,1-4H3
InChIKeyPGTXRVXCNWBCNP-UHFFFAOYSA-N
MW448.65 g/mol
LogP4.85
Rot. Bonds6

About 1-[[4,5-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]cyclohexyl]methylsulfonyl]-4-methylbenzene

1-[[4,5-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]cyclohexyl]methylsulfonyl]-4-methylbenzene (PubChem CID 135305328) has the molecular formula C24H32O4S2 and a molecular weight of 448.65 g/mol. Its IUPAC name is 1-[[4,5-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]cyclohexyl]methylsulfonyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[[4,5-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]cyclohexyl]methylsulfonyl]-4-methylbenzene
PubChem CID135305328
Molecular FormulaC24H32O4S2
Molecular Weight448.65 g/mol
Exact Mass448.17
IUPAC Name1-[[4,5-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]cyclohexyl]methylsulfonyl]-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)CC2CC(C)C(C)CC2CS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H32O4S2/c1-17-5-9-23(10-6-17)29(25,26)15-21-13-19(3)20(4)14-22(21)16-30(27,28)24-11-7-18(2)8-12-24/h5-12,19-22H,13-16H2,1-4H3
InChIKeyPGTXRVXCNWBCNP-UHFFFAOYSA-N
XLogP4.85
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.65
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-4-[[(1R,2R)-2-methylcyclohexyl]methylsulfonyl]benzene
CID 157322194
3-methyl-4-[(4-methylphenyl)sulfonylmethyl]oxolane
CID 10106376
(4R,5S)-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]oxolan-2-one
CID 23241156
(1S,4R,6R)-6-[(4-methylphenyl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 11087103
1-[[(1S,2R)-2-methoxycyclohexyl]methylsulfonyl]-4-methylbenzene
CID 11781005
(4R,5S)-4-methyl-5-[(4-methylphenyl)sulfonylmethyl]oxolan-2-one
CID 101385436
2-[(1S,2R)-2-[(4-methylphenyl)sulfonylmethyl]cyclopentyl]acetonitrile
CID 131848305
1-[[(1R)-2,2-dichlorocyclopropyl]methylsulfonyl]-4-methylbenzene
CID 748157
4-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 47190253
(3,4-dimethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 135389568
ethane;(4-methylphenyl)sulfonylmethylazanium
CID 145005108
ethane;1-ethylsulfonyl-4-methylbenzene
CID 142583091

Frequently Asked Questions

What is the IUPAC name of 1-[[4,5-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]cyclohexyl]methylsulfonyl]-4-methylbenzene?
The IUPAC name of 1-[[4,5-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]cyclohexyl]methylsulfonyl]-4-methylbenzene (CID 135305328) is 1-[[4,5-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]cyclohexyl]methylsulfonyl]-4-methylbenzene.
What is the SMILES notation for 1-[[4,5-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]cyclohexyl]methylsulfonyl]-4-methylbenzene?
The canonical SMILES for 1-[[4,5-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]cyclohexyl]methylsulfonyl]-4-methylbenzene is Cc1ccc(S(=O)(=O)CC2CC(C)C(C)CC2CS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 1-[[4,5-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]cyclohexyl]methylsulfonyl]-4-methylbenzene?
The InChIKey is PGTXRVXCNWBCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O4S2/c1-17-5-9-23(10-6-17)29(25,26)15-21-13-19(3)20(4)14-22(21)16-30(27,28)24-11-7-18(2)8-12-24/h5-12,19-22H,13-16H2,1-4H3.
What are the key properties of 1-[[4,5-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]cyclohexyl]methylsulfonyl]-4-methylbenzene?
1-[[4,5-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]cyclohexyl]methylsulfonyl]-4-methylbenzene has a molecular weight of 448.65 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4,5-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]cyclohexyl]methylsulfonyl]-4-methylbenzene is sourced from PubChem (CID 135305328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).