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

C14H21BrN2O2S — CID 10522573

IUPACN-[2-(azepan-1-yl)ethyl]-4-bromobenzenesulfonamide
SMILESO=S(=O)(NCCN1CCCCCC1)c1ccc(Br)cc1
InChIInChI=1S/C14H21BrN2O2S/c15-13-5-7-14(8-6-13)20(18,19)16-9-12-17-10-3-1-2-4-11-17/h5-8,16H,1-4,9-12H2
InChIKeyQPTGEIOPZBOBOY-UHFFFAOYSA-N
MW361.31 g/mol
LogP2.60
Rot. Bonds5

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

N-[2-(azepan-1-yl)ethyl]-4-bromobenzenesulfonamide (PubChem CID 10522573) has the molecular formula C14H21BrN2O2S and a molecular weight of 361.31 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-4-bromobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-4-bromobenzenesulfonamide
PubChem CID10522573
Molecular FormulaC14H21BrN2O2S
Molecular Weight361.31 g/mol
Exact Mass360.05
IUPAC NameN-[2-(azepan-1-yl)ethyl]-4-bromobenzenesulfonamide
SMILESO=S(=O)(NCCN1CCCCCC1)c1ccc(Br)cc1
InChIInChI=1S/C14H21BrN2O2S/c15-13-5-7-14(8-6-13)20(18,19)16-9-12-17-10-3-1-2-4-11-17/h5-8,16H,1-4,9-12H2
InChIKeyQPTGEIOPZBOBOY-UHFFFAOYSA-N
XLogP2.60
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-4-bromobenzenesulfonamide?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-4-bromobenzenesulfonamide (CID 10522573) is N-[2-(azepan-1-yl)ethyl]-4-bromobenzenesulfonamide.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-4-bromobenzenesulfonamide?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-4-bromobenzenesulfonamide is O=S(=O)(NCCN1CCCCCC1)c1ccc(Br)cc1.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-4-bromobenzenesulfonamide?
The InChIKey is QPTGEIOPZBOBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2S/c15-13-5-7-14(8-6-13)20(18,19)16-9-12-17-10-3-1-2-4-11-17/h5-8,16H,1-4,9-12H2.
What are the key properties of N-[2-(azepan-1-yl)ethyl]-4-bromobenzenesulfonamide?
N-[2-(azepan-1-yl)ethyl]-4-bromobenzenesulfonamide has a molecular weight of 361.31 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethyl]-4-bromobenzenesulfonamide is sourced from PubChem (CID 10522573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).