1-(4-chlorophenyl)sulfonylazepane

C12H16ClNO2S — CID 822517

IUPAC1-(4-chlorophenyl)sulfonylazepane
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CCCCCC1
InChIInChI=1S/C12H16ClNO2S/c13-11-5-7-12(8-6-11)17(15,16)14-9-3-1-2-4-10-14/h5-8H,1-4,9-10H2
InChIKeyBLQUKBZPVFQOCF-UHFFFAOYSA-N
MW273.78 g/mol
LogP2.90
Rot. Bonds2

About 1-(4-chlorophenyl)sulfonylazepane

1-(4-chlorophenyl)sulfonylazepane (PubChem CID 822517) has the molecular formula C12H16ClNO2S and a molecular weight of 273.78 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonylazepane.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonylazepane
PubChem CID822517
Molecular FormulaC12H16ClNO2S
Molecular Weight273.78 g/mol
Exact Mass273.06
IUPAC Name1-(4-chlorophenyl)sulfonylazepane
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CCCCCC1
InChIInChI=1S/C12H16ClNO2S/c13-11-5-7-12(8-6-11)17(15,16)14-9-3-1-2-4-10-14/h5-8H,1-4,9-10H2
InChIKeyBLQUKBZPVFQOCF-UHFFFAOYSA-N
XLogP2.90
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.78
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonylazepane?
The IUPAC name of 1-(4-chlorophenyl)sulfonylazepane (CID 822517) is 1-(4-chlorophenyl)sulfonylazepane.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonylazepane?
The canonical SMILES for 1-(4-chlorophenyl)sulfonylazepane is O=S(=O)(c1ccc(Cl)cc1)N1CCCCCC1.
What is the InChIKey of 1-(4-chlorophenyl)sulfonylazepane?
The InChIKey is BLQUKBZPVFQOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2S/c13-11-5-7-12(8-6-11)17(15,16)14-9-3-1-2-4-10-14/h5-8H,1-4,9-10H2.
What are the key properties of 1-(4-chlorophenyl)sulfonylazepane?
1-(4-chlorophenyl)sulfonylazepane has a molecular weight of 273.78 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonylazepane is sourced from PubChem (CID 822517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).