3-(azepane-1-carbonyl)-5-fluoro-2-methylbenzenesulfonyl chloride

C14H17ClFNO3S — CID 65367533

IUPAC3-(azepane-1-carbonyl)-5-fluoro-2-methylbenzenesulfonyl chloride
SMILESCc1c(C(=O)N2CCCCCC2)cc(F)cc1S(=O)(=O)Cl
InChIInChI=1S/C14H17ClFNO3S/c1-10-12(8-11(16)9-13(10)21(15,19)20)14(18)17-6-4-2-3-5-7-17/h8-9H,2-7H2,1H3
InChIKeyGYFKTGCIPFMWDX-UHFFFAOYSA-N
MW333.81 g/mol
LogP3.08
Rot. Bonds2

About 3-(azepane-1-carbonyl)-5-fluoro-2-methylbenzenesulfonyl chloride

3-(azepane-1-carbonyl)-5-fluoro-2-methylbenzenesulfonyl chloride (PubChem CID 65367533) has the molecular formula C14H17ClFNO3S and a molecular weight of 333.81 g/mol. Its IUPAC name is 3-(azepane-1-carbonyl)-5-fluoro-2-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name3-(azepane-1-carbonyl)-5-fluoro-2-methylbenzenesulfonyl chloride
PubChem CID65367533
Molecular FormulaC14H17ClFNO3S
Molecular Weight333.81 g/mol
Exact Mass333.06
IUPAC Name3-(azepane-1-carbonyl)-5-fluoro-2-methylbenzenesulfonyl chloride
SMILESCc1c(C(=O)N2CCCCCC2)cc(F)cc1S(=O)(=O)Cl
InChIInChI=1S/C14H17ClFNO3S/c1-10-12(8-11(16)9-13(10)21(15,19)20)14(18)17-6-4-2-3-5-7-17/h8-9H,2-7H2,1H3
InChIKeyGYFKTGCIPFMWDX-UHFFFAOYSA-N
XLogP3.08
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.81
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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-(azepane-1-carbonyl)-2,4-dimethylbenzenesulfonyl chloride
CID 65368273
2,4-dimethyl-5-(piperidine-1-carbonyl)benzenesulfonyl chloride
CID 65366845
2-(azepane-1-carbonyl)-4-methylbenzenesulfonyl chloride
CID 65454498
4-methyl-2-(pyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 65454308
3-(azepane-1-carbonyl)-5-bromo-2-fluorobenzenesulfonyl chloride
CID 65368024
cyclohexyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate
CID 65398293
2-bromo-5-fluoro-3-(4-methylpiperidine-1-carbonyl)benzenesulfonyl chloride
CID 65367201
5-bromo-2-fluoro-3-(pyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 65367050
4-fluoro-2-(piperidine-1-carbonyl)benzenesulfonamide
CID 60875632

Frequently Asked Questions

What is the IUPAC name of 3-(azepane-1-carbonyl)-5-fluoro-2-methylbenzenesulfonyl chloride?
The IUPAC name of 3-(azepane-1-carbonyl)-5-fluoro-2-methylbenzenesulfonyl chloride (CID 65367533) is 3-(azepane-1-carbonyl)-5-fluoro-2-methylbenzenesulfonyl chloride.
What is the SMILES notation for 3-(azepane-1-carbonyl)-5-fluoro-2-methylbenzenesulfonyl chloride?
The canonical SMILES for 3-(azepane-1-carbonyl)-5-fluoro-2-methylbenzenesulfonyl chloride is Cc1c(C(=O)N2CCCCCC2)cc(F)cc1S(=O)(=O)Cl.
What is the InChIKey of 3-(azepane-1-carbonyl)-5-fluoro-2-methylbenzenesulfonyl chloride?
The InChIKey is GYFKTGCIPFMWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO3S/c1-10-12(8-11(16)9-13(10)21(15,19)20)14(18)17-6-4-2-3-5-7-17/h8-9H,2-7H2,1H3.
What are the key properties of 3-(azepane-1-carbonyl)-5-fluoro-2-methylbenzenesulfonyl chloride?
3-(azepane-1-carbonyl)-5-fluoro-2-methylbenzenesulfonyl chloride has a molecular weight of 333.81 g/mol, XLogP of 3.08, 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-fluoro-2-methylbenzenesulfonyl chloride is sourced from PubChem (CID 65367533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).