N-(5-bromo-4-fluoro-2-methylphenyl)azepane-1-sulfonamide

C13H18BrFN2O2S — CID 107592641

IUPACN-(5-bromo-4-fluoro-2-methylphenyl)azepane-1-sulfonamide
SMILESCc1cc(F)c(Br)cc1NS(=O)(=O)N1CCCCCC1
InChIInChI=1S/C13H18BrFN2O2S/c1-10-8-12(15)11(14)9-13(10)16-20(18,19)17-6-4-2-3-5-7-17/h8-9,16H,2-7H2,1H3
InChIKeyBLBDWUSBLKKBPX-UHFFFAOYSA-N
MW365.27 g/mol
LogP3.43
Rot. Bonds3

About N-(5-bromo-4-fluoro-2-methylphenyl)azepane-1-sulfonamide

N-(5-bromo-4-fluoro-2-methylphenyl)azepane-1-sulfonamide (PubChem CID 107592641) has the molecular formula C13H18BrFN2O2S and a molecular weight of 365.27 g/mol. Its IUPAC name is N-(5-bromo-4-fluoro-2-methylphenyl)azepane-1-sulfonamide.

Molecular Properties

Compound NameN-(5-bromo-4-fluoro-2-methylphenyl)azepane-1-sulfonamide
PubChem CID107592641
Molecular FormulaC13H18BrFN2O2S
Molecular Weight365.27 g/mol
Exact Mass364.03
IUPAC NameN-(5-bromo-4-fluoro-2-methylphenyl)azepane-1-sulfonamide
SMILESCc1cc(F)c(Br)cc1NS(=O)(=O)N1CCCCCC1
InChIInChI=1S/C13H18BrFN2O2S/c1-10-8-12(15)11(14)9-13(10)16-20(18,19)17-6-4-2-3-5-7-17/h8-9,16H,2-7H2,1H3
InChIKeyBLBDWUSBLKKBPX-UHFFFAOYSA-N
XLogP3.43
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-4-fluoro-2-methylphenyl)azepane-1-sulfonamide?
The IUPAC name of N-(5-bromo-4-fluoro-2-methylphenyl)azepane-1-sulfonamide (CID 107592641) is N-(5-bromo-4-fluoro-2-methylphenyl)azepane-1-sulfonamide.
What is the SMILES notation for N-(5-bromo-4-fluoro-2-methylphenyl)azepane-1-sulfonamide?
The canonical SMILES for N-(5-bromo-4-fluoro-2-methylphenyl)azepane-1-sulfonamide is Cc1cc(F)c(Br)cc1NS(=O)(=O)N1CCCCCC1.
What is the InChIKey of N-(5-bromo-4-fluoro-2-methylphenyl)azepane-1-sulfonamide?
The InChIKey is BLBDWUSBLKKBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O2S/c1-10-8-12(15)11(14)9-13(10)16-20(18,19)17-6-4-2-3-5-7-17/h8-9,16H,2-7H2,1H3.
What are the key properties of N-(5-bromo-4-fluoro-2-methylphenyl)azepane-1-sulfonamide?
N-(5-bromo-4-fluoro-2-methylphenyl)azepane-1-sulfonamide has a molecular weight of 365.27 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-4-fluoro-2-methylphenyl)azepane-1-sulfonamide is sourced from PubChem (CID 107592641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).