2-(2-bromophenyl)sulfonyl-N-methylcyclooctan-1-amine

C15H22BrNO2S — CID 64647628

IUPAC2-(2-bromophenyl)sulfonyl-N-methylcyclooctan-1-amine
SMILESCNC1CCCCCCC1S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C15H22BrNO2S/c1-17-13-9-4-2-3-5-11-15(13)20(18,19)14-10-7-6-8-12(14)16/h6-8,10,13,15,17H,2-5,9,11H2,1H3
InChIKeyTXNQOVWXVCYIBS-UHFFFAOYSA-N
MW360.32 g/mol
LogP3.53
Rot. Bonds3

About 2-(2-bromophenyl)sulfonyl-N-methylcyclooctan-1-amine

2-(2-bromophenyl)sulfonyl-N-methylcyclooctan-1-amine (PubChem CID 64647628) has the molecular formula C15H22BrNO2S and a molecular weight of 360.32 g/mol. Its IUPAC name is 2-(2-bromophenyl)sulfonyl-N-methylcyclooctan-1-amine.

Molecular Properties

Compound Name2-(2-bromophenyl)sulfonyl-N-methylcyclooctan-1-amine
PubChem CID64647628
Molecular FormulaC15H22BrNO2S
Molecular Weight360.32 g/mol
Exact Mass359.06
IUPAC Name2-(2-bromophenyl)sulfonyl-N-methylcyclooctan-1-amine
SMILESCNC1CCCCCCC1S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C15H22BrNO2S/c1-17-13-9-4-2-3-5-11-15(13)20(18,19)14-10-7-6-8-12(14)16/h6-8,10,13,15,17H,2-5,9,11H2,1H3
InChIKeyTXNQOVWXVCYIBS-UHFFFAOYSA-N
XLogP3.53
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 ≤ 53.53
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-methylcyclooctan-1-amine?
The IUPAC name of 2-(2-bromophenyl)sulfonyl-N-methylcyclooctan-1-amine (CID 64647628) is 2-(2-bromophenyl)sulfonyl-N-methylcyclooctan-1-amine.
What is the SMILES notation for 2-(2-bromophenyl)sulfonyl-N-methylcyclooctan-1-amine?
The canonical SMILES for 2-(2-bromophenyl)sulfonyl-N-methylcyclooctan-1-amine is CNC1CCCCCCC1S(=O)(=O)c1ccccc1Br.
What is the InChIKey of 2-(2-bromophenyl)sulfonyl-N-methylcyclooctan-1-amine?
The InChIKey is TXNQOVWXVCYIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2S/c1-17-13-9-4-2-3-5-11-15(13)20(18,19)14-10-7-6-8-12(14)16/h6-8,10,13,15,17H,2-5,9,11H2,1H3.
What are the key properties of 2-(2-bromophenyl)sulfonyl-N-methylcyclooctan-1-amine?
2-(2-bromophenyl)sulfonyl-N-methylcyclooctan-1-amine has a molecular weight of 360.32 g/mol, XLogP of 3.53, 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-methylcyclooctan-1-amine is sourced from PubChem (CID 64647628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).