3-(azepane-1-carbonyl)-5-bromo-2-fluorobenzenesulfonamide

C13H16BrFN2O3S — CID 65375980

IUPAC3-(azepane-1-carbonyl)-5-bromo-2-fluorobenzenesulfonamide
SMILESNS(=O)(=O)c1cc(Br)cc(C(=O)N2CCCCCC2)c1F
InChIInChI=1S/C13H16BrFN2O3S/c14-9-7-10(12(15)11(8-9)21(16,19)20)13(18)17-5-3-1-2-4-6-17/h7-8H,1-6H2,(H2,16,19,20)
InChIKeyUYINZHKQODMQNU-UHFFFAOYSA-N
MW379.25 g/mol
LogP2.25
Rot. Bonds2

About 3-(azepane-1-carbonyl)-5-bromo-2-fluorobenzenesulfonamide

3-(azepane-1-carbonyl)-5-bromo-2-fluorobenzenesulfonamide (PubChem CID 65375980) has the molecular formula C13H16BrFN2O3S and a molecular weight of 379.25 g/mol. Its IUPAC name is 3-(azepane-1-carbonyl)-5-bromo-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-(azepane-1-carbonyl)-5-bromo-2-fluorobenzenesulfonamide
PubChem CID65375980
Molecular FormulaC13H16BrFN2O3S
Molecular Weight379.25 g/mol
Exact Mass378.00
IUPAC Name3-(azepane-1-carbonyl)-5-bromo-2-fluorobenzenesulfonamide
SMILESNS(=O)(=O)c1cc(Br)cc(C(=O)N2CCCCCC2)c1F
InChIInChI=1S/C13H16BrFN2O3S/c14-9-7-10(12(15)11(8-9)21(16,19)20)13(18)17-5-3-1-2-4-6-17/h7-8H,1-6H2,(H2,16,19,20)
InChIKeyUYINZHKQODMQNU-UHFFFAOYSA-N
XLogP2.25
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(azepane-1-carbonyl)-5-bromo-2-fluorobenzenesulfonyl chloride
CID 65368024
5-bromo-2-fluoro-3-(pyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 65367050
5-bromo-2-chloro-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 65376099
4-fluoro-2-(piperidine-1-carbonyl)benzenesulfonamide
CID 60875632
(5-bromo-2-fluoro-3-methylsulfonylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119416876
2-fluoro-3-methyl-5-(piperidine-1-carbonyl)benzenesulfonamide
CID 65373779
5-bromo-2-fluoro-N,N-dimethyl-3-sulfamoylbenzamide
CID 65373691
azocan-1-yl-(5-bromo-2-fluorophenyl)methanone
CID 28801538
3-(azepane-1-carbonyl)-2,4-difluorobenzenesulfonamide
CID 62090446
(4-bromo-2-hydroxyphenyl)-piperidin-1-ylmethanone
CID 47080583
2,4-dichloro-5-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 60634969
(5-bromo-2-fluoro-4-methylphenyl)-piperidin-1-ylmethanone
CID 146171182

Frequently Asked Questions

What is the IUPAC name of 3-(azepane-1-carbonyl)-5-bromo-2-fluorobenzenesulfonamide?
The IUPAC name of 3-(azepane-1-carbonyl)-5-bromo-2-fluorobenzenesulfonamide (CID 65375980) is 3-(azepane-1-carbonyl)-5-bromo-2-fluorobenzenesulfonamide.
What is the SMILES notation for 3-(azepane-1-carbonyl)-5-bromo-2-fluorobenzenesulfonamide?
The canonical SMILES for 3-(azepane-1-carbonyl)-5-bromo-2-fluorobenzenesulfonamide is NS(=O)(=O)c1cc(Br)cc(C(=O)N2CCCCCC2)c1F.
What is the InChIKey of 3-(azepane-1-carbonyl)-5-bromo-2-fluorobenzenesulfonamide?
The InChIKey is UYINZHKQODMQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O3S/c14-9-7-10(12(15)11(8-9)21(16,19)20)13(18)17-5-3-1-2-4-6-17/h7-8H,1-6H2,(H2,16,19,20).
What are the key properties of 3-(azepane-1-carbonyl)-5-bromo-2-fluorobenzenesulfonamide?
3-(azepane-1-carbonyl)-5-bromo-2-fluorobenzenesulfonamide has a molecular weight of 379.25 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepane-1-carbonyl)-5-bromo-2-fluorobenzenesulfonamide is sourced from PubChem (CID 65375980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).