2-(4-methylsulfonylphenyl)sulfonylcyclohexan-1-amine

C13H19NO4S2 — CID 64675519

IUPAC2-(4-methylsulfonylphenyl)sulfonylcyclohexan-1-amine
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)C2CCCCC2N)cc1
InChIInChI=1S/C13H19NO4S2/c1-19(15,16)10-6-8-11(9-7-10)20(17,18)13-5-3-2-4-12(13)14/h6-9,12-13H,2-5,14H2,1H3
InChIKeyXUBRRMNVCJCNBJ-UHFFFAOYSA-N
MW317.43 g/mol
LogP1.13
Rot. Bonds3

About 2-(4-methylsulfonylphenyl)sulfonylcyclohexan-1-amine

2-(4-methylsulfonylphenyl)sulfonylcyclohexan-1-amine (PubChem CID 64675519) has the molecular formula C13H19NO4S2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenyl)sulfonylcyclohexan-1-amine.

Molecular Properties

Compound Name2-(4-methylsulfonylphenyl)sulfonylcyclohexan-1-amine
PubChem CID64675519
Molecular FormulaC13H19NO4S2
Molecular Weight317.43 g/mol
Exact Mass317.08
IUPAC Name2-(4-methylsulfonylphenyl)sulfonylcyclohexan-1-amine
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)C2CCCCC2N)cc1
InChIInChI=1S/C13H19NO4S2/c1-19(15,16)10-6-8-11(9-7-10)20(17,18)13-5-3-2-4-12(13)14/h6-9,12-13H,2-5,14H2,1H3
InChIKeyXUBRRMNVCJCNBJ-UHFFFAOYSA-N
XLogP1.13
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylphenyl)sulfonylcyclohexan-1-amine?
The IUPAC name of 2-(4-methylsulfonylphenyl)sulfonylcyclohexan-1-amine (CID 64675519) is 2-(4-methylsulfonylphenyl)sulfonylcyclohexan-1-amine.
What is the SMILES notation for 2-(4-methylsulfonylphenyl)sulfonylcyclohexan-1-amine?
The canonical SMILES for 2-(4-methylsulfonylphenyl)sulfonylcyclohexan-1-amine is CS(=O)(=O)c1ccc(S(=O)(=O)C2CCCCC2N)cc1.
What is the InChIKey of 2-(4-methylsulfonylphenyl)sulfonylcyclohexan-1-amine?
The InChIKey is XUBRRMNVCJCNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S2/c1-19(15,16)10-6-8-11(9-7-10)20(17,18)13-5-3-2-4-12(13)14/h6-9,12-13H,2-5,14H2,1H3.
What are the key properties of 2-(4-methylsulfonylphenyl)sulfonylcyclohexan-1-amine?
2-(4-methylsulfonylphenyl)sulfonylcyclohexan-1-amine has a molecular weight of 317.43 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylphenyl)sulfonylcyclohexan-1-amine is sourced from PubChem (CID 64675519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).