1-N-(4-methylcyclohexyl)-4-methylsulfonylbenzene-1,2-diamine

C14H22N2O2S — CID 43448004

IUPAC1-N-(4-methylcyclohexyl)-4-methylsulfonylbenzene-1,2-diamine
SMILESCC1CCC(Nc2ccc(S(C)(=O)=O)cc2N)CC1
InChIInChI=1S/C14H22N2O2S/c1-10-3-5-11(6-4-10)16-14-8-7-12(9-13(14)15)19(2,17)18/h7-11,16H,3-6,15H2,1-2H3
InChIKeyWJQDEZBCMSLJRK-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.66
Rot. Bonds3

About 1-N-(4-methylcyclohexyl)-4-methylsulfonylbenzene-1,2-diamine

1-N-(4-methylcyclohexyl)-4-methylsulfonylbenzene-1,2-diamine (PubChem CID 43448004) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 1-N-(4-methylcyclohexyl)-4-methylsulfonylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(4-methylcyclohexyl)-4-methylsulfonylbenzene-1,2-diamine
PubChem CID43448004
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name1-N-(4-methylcyclohexyl)-4-methylsulfonylbenzene-1,2-diamine
SMILESCC1CCC(Nc2ccc(S(C)(=O)=O)cc2N)CC1
InChIInChI=1S/C14H22N2O2S/c1-10-3-5-11(6-4-10)16-14-8-7-12(9-13(14)15)19(2,17)18/h7-11,16H,3-6,15H2,1-2H3
InChIKeyWJQDEZBCMSLJRK-UHFFFAOYSA-N
XLogP2.66
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-(4-methylcyclohexyl)-4-methylsulfonylbenzene-1,2-diamine?
The IUPAC name of 1-N-(4-methylcyclohexyl)-4-methylsulfonylbenzene-1,2-diamine (CID 43448004) is 1-N-(4-methylcyclohexyl)-4-methylsulfonylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-(4-methylcyclohexyl)-4-methylsulfonylbenzene-1,2-diamine?
The canonical SMILES for 1-N-(4-methylcyclohexyl)-4-methylsulfonylbenzene-1,2-diamine is CC1CCC(Nc2ccc(S(C)(=O)=O)cc2N)CC1.
What is the InChIKey of 1-N-(4-methylcyclohexyl)-4-methylsulfonylbenzene-1,2-diamine?
The InChIKey is WJQDEZBCMSLJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-10-3-5-11(6-4-10)16-14-8-7-12(9-13(14)15)19(2,17)18/h7-11,16H,3-6,15H2,1-2H3.
What are the key properties of 1-N-(4-methylcyclohexyl)-4-methylsulfonylbenzene-1,2-diamine?
1-N-(4-methylcyclohexyl)-4-methylsulfonylbenzene-1,2-diamine has a molecular weight of 282.41 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-methylcyclohexyl)-4-methylsulfonylbenzene-1,2-diamine is sourced from PubChem (CID 43448004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).