1-(4-chloro-3-methoxyphenyl)sulfonylazepane

C13H18ClNO3S — CID 566595

IUPAC1-(4-chloro-3-methoxyphenyl)sulfonylazepane
SMILESCOc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl
InChIInChI=1S/C13H18ClNO3S/c1-18-13-10-11(6-7-12(13)14)19(16,17)15-8-4-2-3-5-9-15/h6-7,10H,2-5,8-9H2,1H3
InChIKeyVFGFTDOTXGPWKW-UHFFFAOYSA-N
MW303.81 g/mol
LogP2.91
Rot. Bonds3

About 1-(4-chloro-3-methoxyphenyl)sulfonylazepane

1-(4-chloro-3-methoxyphenyl)sulfonylazepane (PubChem CID 566595) has the molecular formula C13H18ClNO3S and a molecular weight of 303.81 g/mol. Its IUPAC name is 1-(4-chloro-3-methoxyphenyl)sulfonylazepane.

Molecular Properties

Compound Name1-(4-chloro-3-methoxyphenyl)sulfonylazepane
PubChem CID566595
Molecular FormulaC13H18ClNO3S
Molecular Weight303.81 g/mol
Exact Mass303.07
IUPAC Name1-(4-chloro-3-methoxyphenyl)sulfonylazepane
SMILESCOc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl
InChIInChI=1S/C13H18ClNO3S/c1-18-13-10-11(6-7-12(13)14)19(16,17)15-8-4-2-3-5-9-15/h6-7,10H,2-5,8-9H2,1H3
InChIKeyVFGFTDOTXGPWKW-UHFFFAOYSA-N
XLogP2.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(4-chloro-3-methoxyphenyl)sulfonylazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methoxyphenyl)sulfonylazepane?
The IUPAC name of 1-(4-chloro-3-methoxyphenyl)sulfonylazepane (CID 566595) is 1-(4-chloro-3-methoxyphenyl)sulfonylazepane.
What is the SMILES notation for 1-(4-chloro-3-methoxyphenyl)sulfonylazepane?
The canonical SMILES for 1-(4-chloro-3-methoxyphenyl)sulfonylazepane is COc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl.
What is the InChIKey of 1-(4-chloro-3-methoxyphenyl)sulfonylazepane?
The InChIKey is VFGFTDOTXGPWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3S/c1-18-13-10-11(6-7-12(13)14)19(16,17)15-8-4-2-3-5-9-15/h6-7,10H,2-5,8-9H2,1H3.
What are the key properties of 1-(4-chloro-3-methoxyphenyl)sulfonylazepane?
1-(4-chloro-3-methoxyphenyl)sulfonylazepane has a molecular weight of 303.81 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methoxyphenyl)sulfonylazepane is sourced from PubChem (CID 566595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).