5-(azepane-1-carbonyl)-2,4-dimethylbenzenesulfonyl chloride

C15H20ClNO3S — CID 65368273

IUPAC5-(azepane-1-carbonyl)-2,4-dimethylbenzenesulfonyl chloride
SMILESCc1cc(C)c(S(=O)(=O)Cl)cc1C(=O)N1CCCCCC1
InChIInChI=1S/C15H20ClNO3S/c1-11-9-12(2)14(21(16,19)20)10-13(11)15(18)17-7-5-3-4-6-8-17/h9-10H,3-8H2,1-2H3
InChIKeySTLHGOCJQRABBT-UHFFFAOYSA-N
MW329.85 g/mol
LogP3.25
Rot. Bonds2

About 5-(azepane-1-carbonyl)-2,4-dimethylbenzenesulfonyl chloride

5-(azepane-1-carbonyl)-2,4-dimethylbenzenesulfonyl chloride (PubChem CID 65368273) has the molecular formula C15H20ClNO3S and a molecular weight of 329.85 g/mol. Its IUPAC name is 5-(azepane-1-carbonyl)-2,4-dimethylbenzenesulfonyl chloride.

Molecular Properties

Compound Name5-(azepane-1-carbonyl)-2,4-dimethylbenzenesulfonyl chloride
PubChem CID65368273
Molecular FormulaC15H20ClNO3S
Molecular Weight329.85 g/mol
Exact Mass329.09
IUPAC Name5-(azepane-1-carbonyl)-2,4-dimethylbenzenesulfonyl chloride
SMILESCc1cc(C)c(S(=O)(=O)Cl)cc1C(=O)N1CCCCCC1
InChIInChI=1S/C15H20ClNO3S/c1-11-9-12(2)14(21(16,19)20)10-13(11)15(18)17-7-5-3-4-6-8-17/h9-10H,3-8H2,1-2H3
InChIKeySTLHGOCJQRABBT-UHFFFAOYSA-N
XLogP3.25
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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-fluoro-2-methylbenzenesulfonyl chloride
CID 65367533
2-(azepane-1-carbonyl)-4-fluorobenzenesulfonyl chloride
CID 60876776
2-(pyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 18071831
(5-amino-4-fluoro-2-methylphenyl)-(azepan-1-yl)methanone
CID 114271606
3-(azepane-1-carbonyl)-5-bromo-2-fluorobenzenesulfonyl chloride
CID 65368024
2-bromo-5-fluoro-3-(piperidine-1-carbonyl)benzenesulfonyl chloride
CID 65367099
5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2,4-dimethylbenzenesulfonyl chloride
CID 65372164
5-(azocane-1-carbonyl)-2-bromobenzenesulfonyl chloride
CID 65372007
2-methyl-1-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 110806268

Frequently Asked Questions

What is the IUPAC name of 5-(azepane-1-carbonyl)-2,4-dimethylbenzenesulfonyl chloride?
The IUPAC name of 5-(azepane-1-carbonyl)-2,4-dimethylbenzenesulfonyl chloride (CID 65368273) is 5-(azepane-1-carbonyl)-2,4-dimethylbenzenesulfonyl chloride.
What is the SMILES notation for 5-(azepane-1-carbonyl)-2,4-dimethylbenzenesulfonyl chloride?
The canonical SMILES for 5-(azepane-1-carbonyl)-2,4-dimethylbenzenesulfonyl chloride is Cc1cc(C)c(S(=O)(=O)Cl)cc1C(=O)N1CCCCCC1.
What is the InChIKey of 5-(azepane-1-carbonyl)-2,4-dimethylbenzenesulfonyl chloride?
The InChIKey is STLHGOCJQRABBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3S/c1-11-9-12(2)14(21(16,19)20)10-13(11)15(18)17-7-5-3-4-6-8-17/h9-10H,3-8H2,1-2H3.
What are the key properties of 5-(azepane-1-carbonyl)-2,4-dimethylbenzenesulfonyl chloride?
5-(azepane-1-carbonyl)-2,4-dimethylbenzenesulfonyl chloride has a molecular weight of 329.85 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepane-1-carbonyl)-2,4-dimethylbenzenesulfonyl chloride is sourced from PubChem (CID 65368273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).