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

C15H23BrN2O2S — CID 65481222

IUPACN-[2-(azepan-1-yl)ethyl]-4-(bromomethyl)benzenesulfonamide
SMILESO=S(=O)(NCCN1CCCCCC1)c1ccc(CBr)cc1
InChIInChI=1S/C15H23BrN2O2S/c16-13-14-5-7-15(8-6-14)21(19,20)17-9-12-18-10-3-1-2-4-11-18/h5-8,17H,1-4,9-13H2
InChIKeyXCNPXLCERJKETD-UHFFFAOYSA-N
MW375.33 g/mol
LogP2.74
Rot. Bonds6

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

N-[2-(azepan-1-yl)ethyl]-4-(bromomethyl)benzenesulfonamide (PubChem CID 65481222) 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-(bromomethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-4-(bromomethyl)benzenesulfonamide
PubChem CID65481222
Molecular FormulaC15H23BrN2O2S
Molecular Weight375.33 g/mol
Exact Mass374.07
IUPAC NameN-[2-(azepan-1-yl)ethyl]-4-(bromomethyl)benzenesulfonamide
SMILESO=S(=O)(NCCN1CCCCCC1)c1ccc(CBr)cc1
InChIInChI=1S/C15H23BrN2O2S/c16-13-14-5-7-15(8-6-14)21(19,20)17-9-12-18-10-3-1-2-4-11-18/h5-8,17H,1-4,9-13H2
InChIKeyXCNPXLCERJKETD-UHFFFAOYSA-N
XLogP2.74
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.33
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(bromomethyl)-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 65480605
4-(bromomethyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 65481400
3-[4-(2-pyrrolidin-1-ylethylsulfamoyl)phenyl]propanoic acid
CID 45425049
4-(aminomethyl)-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 62989950
4-(ethylamino)-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 62641660
4-(2-bromoethyl)-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 110316594
4-butan-2-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 143457102
3-bromo-N-(2-piperidin-1-ylethyl)benzenesulfonamide
CID 47206357
4-iodo-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 4988896
4-(bromomethyl)-N-(2-fluoroethyl)benzenesulfonamide
CID 88616743
3-fluoro-N-(2-piperidin-1-ylethyl)benzenesulfonamide
CID 47206339
4-(hydroxymethyl)-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide
CID 106327319

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-4-(bromomethyl)benzenesulfonamide?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-4-(bromomethyl)benzenesulfonamide (CID 65481222) is N-[2-(azepan-1-yl)ethyl]-4-(bromomethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-4-(bromomethyl)benzenesulfonamide?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-4-(bromomethyl)benzenesulfonamide is O=S(=O)(NCCN1CCCCCC1)c1ccc(CBr)cc1.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-4-(bromomethyl)benzenesulfonamide?
The InChIKey is XCNPXLCERJKETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O2S/c16-13-14-5-7-15(8-6-14)21(19,20)17-9-12-18-10-3-1-2-4-11-18/h5-8,17H,1-4,9-13H2.
What are the key properties of N-[2-(azepan-1-yl)ethyl]-4-(bromomethyl)benzenesulfonamide?
N-[2-(azepan-1-yl)ethyl]-4-(bromomethyl)benzenesulfonamide has a molecular weight of 375.33 g/mol, XLogP of 2.74, 6 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-(bromomethyl)benzenesulfonamide is sourced from PubChem (CID 65481222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).