3-(azepane-1-carbonyl)-5-bromo-2-fluorobenzenesulfonyl chloride

C13H14BrClFNO3S — CID 65368024

IUPAC3-(azepane-1-carbonyl)-5-bromo-2-fluorobenzenesulfonyl chloride
SMILESO=C(c1cc(Br)cc(S(=O)(=O)Cl)c1F)N1CCCCCC1
InChIInChI=1S/C13H14BrClFNO3S/c14-9-7-10(12(16)11(8-9)21(15,19)20)13(18)17-5-3-1-2-4-6-17/h7-8H,1-6H2
InChIKeyBOKCTBOGNSYRRJ-UHFFFAOYSA-N
MW398.68 g/mol
LogP3.53
Rot. Bonds2

About 3-(azepane-1-carbonyl)-5-bromo-2-fluorobenzenesulfonyl chloride

3-(azepane-1-carbonyl)-5-bromo-2-fluorobenzenesulfonyl chloride (PubChem CID 65368024) has the molecular formula C13H14BrClFNO3S and a molecular weight of 398.68 g/mol. Its IUPAC name is 3-(azepane-1-carbonyl)-5-bromo-2-fluorobenzenesulfonyl chloride.

Molecular Properties

Compound Name3-(azepane-1-carbonyl)-5-bromo-2-fluorobenzenesulfonyl chloride
PubChem CID65368024
Molecular FormulaC13H14BrClFNO3S
Molecular Weight398.68 g/mol
Exact Mass396.96
IUPAC Name3-(azepane-1-carbonyl)-5-bromo-2-fluorobenzenesulfonyl chloride
SMILESO=C(c1cc(Br)cc(S(=O)(=O)Cl)c1F)N1CCCCCC1
InChIInChI=1S/C13H14BrClFNO3S/c14-9-7-10(12(16)11(8-9)21(15,19)20)13(18)17-5-3-1-2-4-6-17/h7-8H,1-6H2
InChIKeyBOKCTBOGNSYRRJ-UHFFFAOYSA-N
XLogP3.53
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.68
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-fluoro-3-(pyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 65367050
3-(azepane-1-carbonyl)-5-bromo-2-fluorobenzenesulfonamide
CID 65375980
2-bromo-5-fluoro-3-(piperidine-1-carbonyl)benzenesulfonyl chloride
CID 65367099
2-bromo-5-fluoro-3-(pyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 65366904
2-(azepane-1-carbonyl)-4-fluorobenzenesulfonyl chloride
CID 60876776
(5-bromo-2-fluoro-3-methylsulfonylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119416876
5-bromo-2-chloro-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 65376099
3-(azepane-1-carbonyl)-5-fluoro-2-methylbenzenesulfonyl chloride
CID 65367533
5-chloro-2-fluoro-3-(4-methylpiperidine-1-carbonyl)benzenesulfonyl chloride
CID 65367301
cyclopentyl 5-bromo-3-chlorosulfonyl-2-fluorobenzoate
CID 65398488
azocan-1-yl-(5-bromo-2-fluorophenyl)methanone
CID 28801538
5-(azepane-1-carbonyl)-2,4-dimethylbenzenesulfonyl chloride
CID 65368273

Frequently Asked Questions

What is the IUPAC name of 3-(azepane-1-carbonyl)-5-bromo-2-fluorobenzenesulfonyl chloride?
The IUPAC name of 3-(azepane-1-carbonyl)-5-bromo-2-fluorobenzenesulfonyl chloride (CID 65368024) is 3-(azepane-1-carbonyl)-5-bromo-2-fluorobenzenesulfonyl chloride.
What is the SMILES notation for 3-(azepane-1-carbonyl)-5-bromo-2-fluorobenzenesulfonyl chloride?
The canonical SMILES for 3-(azepane-1-carbonyl)-5-bromo-2-fluorobenzenesulfonyl chloride is O=C(c1cc(Br)cc(S(=O)(=O)Cl)c1F)N1CCCCCC1.
What is the InChIKey of 3-(azepane-1-carbonyl)-5-bromo-2-fluorobenzenesulfonyl chloride?
The InChIKey is BOKCTBOGNSYRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClFNO3S/c14-9-7-10(12(16)11(8-9)21(15,19)20)13(18)17-5-3-1-2-4-6-17/h7-8H,1-6H2.
What are the key properties of 3-(azepane-1-carbonyl)-5-bromo-2-fluorobenzenesulfonyl chloride?
3-(azepane-1-carbonyl)-5-bromo-2-fluorobenzenesulfonyl chloride has a molecular weight of 398.68 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepane-1-carbonyl)-5-bromo-2-fluorobenzenesulfonyl chloride is sourced from PubChem (CID 65368024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).