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

C14H18ClNO3S — CID 65454498

IUPAC2-(azepane-1-carbonyl)-4-methylbenzenesulfonyl chloride
SMILESCc1ccc(S(=O)(=O)Cl)c(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C14H18ClNO3S/c1-11-6-7-13(20(15,18)19)12(10-11)14(17)16-8-4-2-3-5-9-16/h6-7,10H,2-5,8-9H2,1H3
InChIKeyHSSKKMHUPZXPKL-UHFFFAOYSA-N
MW315.82 g/mol
LogP2.94
Rot. Bonds2

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

2-(azepane-1-carbonyl)-4-methylbenzenesulfonyl chloride (PubChem CID 65454498) has the molecular formula C14H18ClNO3S and a molecular weight of 315.82 g/mol. Its IUPAC name is 2-(azepane-1-carbonyl)-4-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name2-(azepane-1-carbonyl)-4-methylbenzenesulfonyl chloride
PubChem CID65454498
Molecular FormulaC14H18ClNO3S
Molecular Weight315.82 g/mol
Exact Mass315.07
IUPAC Name2-(azepane-1-carbonyl)-4-methylbenzenesulfonyl chloride
SMILESCc1ccc(S(=O)(=O)Cl)c(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C14H18ClNO3S/c1-11-6-7-13(20(15,18)19)12(10-11)14(17)16-8-4-2-3-5-9-16/h6-7,10H,2-5,8-9H2,1H3
InChIKeyHSSKKMHUPZXPKL-UHFFFAOYSA-N
XLogP2.94
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-2-(pyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 65454308
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-(pyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 18071831
2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methylbenzenesulfonyl chloride
CID 65455445
3-(azepane-1-carbonyl)-5-fluoro-2-methylbenzenesulfonyl chloride
CID 65367533
(2,4-dimethylphenyl)-pyrrolidin-1-ylmethanone
CID 925317
azepan-1-yl-[2-(ethylamino)-5-methylphenyl]methanone
CID 55082793
(2-iodo-4-methylphenyl)-piperidin-1-ylmethanone
CID 100523046
5-methyl-2-(2-oxo-2-piperidin-1-ylethoxy)benzenesulfonyl chloride
CID 82911716
azetidin-1-yl-(2-fluoro-5-methylphenyl)methanone
CID 118296976

Frequently Asked Questions

What is the IUPAC name of 2-(azepane-1-carbonyl)-4-methylbenzenesulfonyl chloride?
The IUPAC name of 2-(azepane-1-carbonyl)-4-methylbenzenesulfonyl chloride (CID 65454498) is 2-(azepane-1-carbonyl)-4-methylbenzenesulfonyl chloride.
What is the SMILES notation for 2-(azepane-1-carbonyl)-4-methylbenzenesulfonyl chloride?
The canonical SMILES for 2-(azepane-1-carbonyl)-4-methylbenzenesulfonyl chloride is Cc1ccc(S(=O)(=O)Cl)c(C(=O)N2CCCCCC2)c1.
What is the InChIKey of 2-(azepane-1-carbonyl)-4-methylbenzenesulfonyl chloride?
The InChIKey is HSSKKMHUPZXPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3S/c1-11-6-7-13(20(15,18)19)12(10-11)14(17)16-8-4-2-3-5-9-16/h6-7,10H,2-5,8-9H2,1H3.
What are the key properties of 2-(azepane-1-carbonyl)-4-methylbenzenesulfonyl chloride?
2-(azepane-1-carbonyl)-4-methylbenzenesulfonyl chloride has a molecular weight of 315.82 g/mol, XLogP of 2.94, 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-methylbenzenesulfonyl chloride is sourced from PubChem (CID 65454498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).