2-(4-bromophenyl)sulfonylcycloheptan-1-amine

C13H18BrNO2S — CID 64646056

IUPAC2-(4-bromophenyl)sulfonylcycloheptan-1-amine
SMILESNC1CCCCCC1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H18BrNO2S/c14-10-6-8-11(9-7-10)18(16,17)13-5-3-1-2-4-12(13)15/h6-9,12-13H,1-5,15H2
InChIKeyHXIDLSDMPAICHT-UHFFFAOYSA-N
MW332.26 g/mol
LogP2.88
Rot. Bonds2

About 2-(4-bromophenyl)sulfonylcycloheptan-1-amine

2-(4-bromophenyl)sulfonylcycloheptan-1-amine (PubChem CID 64646056) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfonylcycloheptan-1-amine.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfonylcycloheptan-1-amine
PubChem CID64646056
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Name2-(4-bromophenyl)sulfonylcycloheptan-1-amine
SMILESNC1CCCCCC1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H18BrNO2S/c14-10-6-8-11(9-7-10)18(16,17)13-5-3-1-2-4-12(13)15/h6-9,12-13H,1-5,15H2
InChIKeyHXIDLSDMPAICHT-UHFFFAOYSA-N
XLogP2.88
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfonylcycloheptan-1-amine?
The IUPAC name of 2-(4-bromophenyl)sulfonylcycloheptan-1-amine (CID 64646056) is 2-(4-bromophenyl)sulfonylcycloheptan-1-amine.
What is the SMILES notation for 2-(4-bromophenyl)sulfonylcycloheptan-1-amine?
The canonical SMILES for 2-(4-bromophenyl)sulfonylcycloheptan-1-amine is NC1CCCCCC1S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)sulfonylcycloheptan-1-amine?
The InChIKey is HXIDLSDMPAICHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c14-10-6-8-11(9-7-10)18(16,17)13-5-3-1-2-4-12(13)15/h6-9,12-13H,1-5,15H2.
What are the key properties of 2-(4-bromophenyl)sulfonylcycloheptan-1-amine?
2-(4-bromophenyl)sulfonylcycloheptan-1-amine has a molecular weight of 332.26 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfonylcycloheptan-1-amine is sourced from PubChem (CID 64646056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).