N-[2-(1-bromoethyl)phenyl]azepane-1-sulfonamide

C14H21BrN2O2S — CID 114294193

IUPACN-[2-(1-bromoethyl)phenyl]azepane-1-sulfonamide
SMILESCC(Br)c1ccccc1NS(=O)(=O)N1CCCCCC1
InChIInChI=1S/C14H21BrN2O2S/c1-12(15)13-8-4-5-9-14(13)16-20(18,19)17-10-6-2-3-7-11-17/h4-5,8-9,12,16H,2-3,6-7,10-11H2,1H3
InChIKeyGYYMUUGORVLIGT-UHFFFAOYSA-N
MW361.31 g/mol
LogP3.68
Rot. Bonds4

About N-[2-(1-bromoethyl)phenyl]azepane-1-sulfonamide

N-[2-(1-bromoethyl)phenyl]azepane-1-sulfonamide (PubChem CID 114294193) has the molecular formula C14H21BrN2O2S and a molecular weight of 361.31 g/mol. Its IUPAC name is N-[2-(1-bromoethyl)phenyl]azepane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(1-bromoethyl)phenyl]azepane-1-sulfonamide
PubChem CID114294193
Molecular FormulaC14H21BrN2O2S
Molecular Weight361.31 g/mol
Exact Mass360.05
IUPAC NameN-[2-(1-bromoethyl)phenyl]azepane-1-sulfonamide
SMILESCC(Br)c1ccccc1NS(=O)(=O)N1CCCCCC1
InChIInChI=1S/C14H21BrN2O2S/c1-12(15)13-8-4-5-9-14(13)16-20(18,19)17-10-6-2-3-7-11-17/h4-5,8-9,12,16H,2-3,6-7,10-11H2,1H3
InChIKeyGYYMUUGORVLIGT-UHFFFAOYSA-N
XLogP3.68
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Dimethyl[(2-methylphenyl)sulfamoyl]amine
CID 670171
4-Bromo-1-(dimethylsulfamoylamino)-2-methylbenzene
CID 885216
N-mesyl-2-(6-bromo-1-cyclohexen-1-yl)aniline
CID 12189933
N-mesyl-2-(3-bromo-1-penten-2-yl)aniline
CID 129743781
N-[2-(aminomethyl)-3-fluorophenyl]azepane-1-sulfonamide
CID 43580853
N-[2-(aminomethyl)-4-fluorophenyl]azepane-1-sulfonamide
CID 82014830
N-(5-bromo-4-fluoro-2-methylphenyl)azepane-1-sulfonamide
CID 107592641
N-(4-bromo-5-fluoro-2-methylphenyl)azepane-1-sulfonamide
CID 116462117
n-(2-Methylphenyl)piperidine-1-sulfonamide
CID 224939
N-(4-methylphenyl)azepane-1-sulfonamide
CID 2237647
1-[2-[4-((Methylsulfonyl)amino)phenyl]ethyl]-hexahydro-1H-azepine
CID 19873417
N-[2-[2-(azepan-1-yl)ethyl]phenyl]methanesulfonamide
CID 19873429

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-bromoethyl)phenyl]azepane-1-sulfonamide?
The IUPAC name of N-[2-(1-bromoethyl)phenyl]azepane-1-sulfonamide (CID 114294193) is N-[2-(1-bromoethyl)phenyl]azepane-1-sulfonamide.
What is the SMILES notation for N-[2-(1-bromoethyl)phenyl]azepane-1-sulfonamide?
The canonical SMILES for N-[2-(1-bromoethyl)phenyl]azepane-1-sulfonamide is CC(Br)c1ccccc1NS(=O)(=O)N1CCCCCC1.
What is the InChIKey of N-[2-(1-bromoethyl)phenyl]azepane-1-sulfonamide?
The InChIKey is GYYMUUGORVLIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2S/c1-12(15)13-8-4-5-9-14(13)16-20(18,19)17-10-6-2-3-7-11-17/h4-5,8-9,12,16H,2-3,6-7,10-11H2,1H3.
What are the key properties of N-[2-(1-bromoethyl)phenyl]azepane-1-sulfonamide?
N-[2-(1-bromoethyl)phenyl]azepane-1-sulfonamide has a molecular weight of 361.31 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-bromoethyl)phenyl]azepane-1-sulfonamide is sourced from PubChem (CID 114294193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).