2-(azepane-1-carbonyl)-4-fluorobenzenesulfonyl chloride

C13H15ClFNO3S — CID 60876776

IUPAC2-(azepane-1-carbonyl)-4-fluorobenzenesulfonyl chloride
SMILESO=C(c1cc(F)ccc1S(=O)(=O)Cl)N1CCCCCC1
InChIInChI=1S/C13H15ClFNO3S/c14-20(18,19)12-6-5-10(15)9-11(12)13(17)16-7-3-1-2-4-8-16/h5-6,9H,1-4,7-8H2
InChIKeyLKPQQJPDHAJFQU-UHFFFAOYSA-N
MW319.79 g/mol
LogP2.77
Rot. Bonds2

About 2-(azepane-1-carbonyl)-4-fluorobenzenesulfonyl chloride

2-(azepane-1-carbonyl)-4-fluorobenzenesulfonyl chloride (PubChem CID 60876776) has the molecular formula C13H15ClFNO3S and a molecular weight of 319.79 g/mol. Its IUPAC name is 2-(azepane-1-carbonyl)-4-fluorobenzenesulfonyl chloride.

Molecular Properties

Compound Name2-(azepane-1-carbonyl)-4-fluorobenzenesulfonyl chloride
PubChem CID60876776
Molecular FormulaC13H15ClFNO3S
Molecular Weight319.79 g/mol
Exact Mass319.04
IUPAC Name2-(azepane-1-carbonyl)-4-fluorobenzenesulfonyl chloride
SMILESO=C(c1cc(F)ccc1S(=O)(=O)Cl)N1CCCCCC1
InChIInChI=1S/C13H15ClFNO3S/c14-20(18,19)12-6-5-10(15)9-11(12)13(17)16-7-3-1-2-4-8-16/h5-6,9H,1-4,7-8H2
InChIKeyLKPQQJPDHAJFQU-UHFFFAOYSA-N
XLogP2.77
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-2-(piperidine-1-carbonyl)benzenesulfonamide
CID 60875632
2-(azepane-1-carbonyl)-4-methylbenzenesulfonyl chloride
CID 65454498
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-4-fluorobenzenesulfonyl chloride
CID 115559845
4-methyl-2-(pyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 65454308
3-(azepane-1-carbonyl)-5-fluoro-2-methylbenzenesulfonyl chloride
CID 65367533
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-(pyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 18071831
(2-bromo-5-fluorophenyl)-piperidin-1-ylmethanone
CID 24691759
5-(azepane-1-carbonyl)-2,4-dimethylbenzenesulfonyl chloride
CID 65368273
2,4-dimethyl-5-(piperidine-1-carbonyl)benzenesulfonyl chloride
CID 65366845
3-(azepane-1-carbonyl)-5-bromo-2-fluorobenzenesulfonyl chloride
CID 65368024

Frequently Asked Questions

What is the IUPAC name of 2-(azepane-1-carbonyl)-4-fluorobenzenesulfonyl chloride?
The IUPAC name of 2-(azepane-1-carbonyl)-4-fluorobenzenesulfonyl chloride (CID 60876776) is 2-(azepane-1-carbonyl)-4-fluorobenzenesulfonyl chloride.
What is the SMILES notation for 2-(azepane-1-carbonyl)-4-fluorobenzenesulfonyl chloride?
The canonical SMILES for 2-(azepane-1-carbonyl)-4-fluorobenzenesulfonyl chloride is O=C(c1cc(F)ccc1S(=O)(=O)Cl)N1CCCCCC1.
What is the InChIKey of 2-(azepane-1-carbonyl)-4-fluorobenzenesulfonyl chloride?
The InChIKey is LKPQQJPDHAJFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO3S/c14-20(18,19)12-6-5-10(15)9-11(12)13(17)16-7-3-1-2-4-8-16/h5-6,9H,1-4,7-8H2.
What are the key properties of 2-(azepane-1-carbonyl)-4-fluorobenzenesulfonyl chloride?
2-(azepane-1-carbonyl)-4-fluorobenzenesulfonyl chloride has a molecular weight of 319.79 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepane-1-carbonyl)-4-fluorobenzenesulfonyl chloride is sourced from PubChem (CID 60876776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).