2-(2-bromophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine

C15H22BrNO2S — CID 64645249

IUPAC2-(2-bromophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine
SMILESCNC1CCC(C)(C)CC1S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C15H22BrNO2S/c1-15(2)9-8-12(17-3)14(10-15)20(18,19)13-7-5-4-6-11(13)16/h4-7,12,14,17H,8-10H2,1-3H3
InChIKeyKGRPGYIOTQQCSJ-UHFFFAOYSA-N
MW360.32 g/mol
LogP3.39
Rot. Bonds3

About 2-(2-bromophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine

2-(2-bromophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine (PubChem CID 64645249) has the molecular formula C15H22BrNO2S and a molecular weight of 360.32 g/mol. Its IUPAC name is 2-(2-bromophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine.

Molecular Properties

Compound Name2-(2-bromophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine
PubChem CID64645249
Molecular FormulaC15H22BrNO2S
Molecular Weight360.32 g/mol
Exact Mass359.06
IUPAC Name2-(2-bromophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine
SMILESCNC1CCC(C)(C)CC1S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C15H22BrNO2S/c1-15(2)9-8-12(17-3)14(10-15)20(18,19)13-7-5-4-6-11(13)16/h4-7,12,14,17H,8-10H2,1-3H3
InChIKeyKGRPGYIOTQQCSJ-UHFFFAOYSA-N
XLogP3.39
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine?
The IUPAC name of 2-(2-bromophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine (CID 64645249) is 2-(2-bromophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine.
What is the SMILES notation for 2-(2-bromophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine?
The canonical SMILES for 2-(2-bromophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine is CNC1CCC(C)(C)CC1S(=O)(=O)c1ccccc1Br.
What is the InChIKey of 2-(2-bromophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine?
The InChIKey is KGRPGYIOTQQCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2S/c1-15(2)9-8-12(17-3)14(10-15)20(18,19)13-7-5-4-6-11(13)16/h4-7,12,14,17H,8-10H2,1-3H3.
What are the key properties of 2-(2-bromophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine?
2-(2-bromophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine has a molecular weight of 360.32 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine is sourced from PubChem (CID 64645249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).