N-[2-(azepan-1-yl)ethyl]-4-bromo-N-methylbenzenesulfonamide

C15H23BrN2O2S — CID 10595615

IUPACN-[2-(azepan-1-yl)ethyl]-4-bromo-N-methylbenzenesulfonamide
SMILESCN(CCN1CCCCCC1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H23BrN2O2S/c1-17(12-13-18-10-4-2-3-5-11-18)21(19,20)15-8-6-14(16)7-9-15/h6-9H,2-5,10-13H2,1H3
InChIKeyJRAYBSNGZOESOJ-UHFFFAOYSA-N
MW375.33 g/mol
LogP2.95
Rot. Bonds5

About N-[2-(azepan-1-yl)ethyl]-4-bromo-N-methylbenzenesulfonamide

N-[2-(azepan-1-yl)ethyl]-4-bromo-N-methylbenzenesulfonamide (PubChem CID 10595615) has the molecular formula C15H23BrN2O2S and a molecular weight of 375.33 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-4-bromo-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-4-bromo-N-methylbenzenesulfonamide
PubChem CID10595615
Molecular FormulaC15H23BrN2O2S
Molecular Weight375.33 g/mol
Exact Mass374.07
IUPAC NameN-[2-(azepan-1-yl)ethyl]-4-bromo-N-methylbenzenesulfonamide
SMILESCN(CCN1CCCCCC1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H23BrN2O2S/c1-17(12-13-18-10-4-2-3-5-11-18)21(19,20)15-8-6-14(16)7-9-15/h6-9H,2-5,10-13H2,1H3
InChIKeyJRAYBSNGZOESOJ-UHFFFAOYSA-N
XLogP2.95
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.33
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-4-bromo-N-methylbenzenesulfonamide?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-4-bromo-N-methylbenzenesulfonamide (CID 10595615) is N-[2-(azepan-1-yl)ethyl]-4-bromo-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-4-bromo-N-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-4-bromo-N-methylbenzenesulfonamide is CN(CCN1CCCCCC1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-4-bromo-N-methylbenzenesulfonamide?
The InChIKey is JRAYBSNGZOESOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O2S/c1-17(12-13-18-10-4-2-3-5-11-18)21(19,20)15-8-6-14(16)7-9-15/h6-9H,2-5,10-13H2,1H3.
What are the key properties of N-[2-(azepan-1-yl)ethyl]-4-bromo-N-methylbenzenesulfonamide?
N-[2-(azepan-1-yl)ethyl]-4-bromo-N-methylbenzenesulfonamide has a molecular weight of 375.33 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethyl]-4-bromo-N-methylbenzenesulfonamide is sourced from PubChem (CID 10595615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).