1-(2,4-dichloro-5-methylphenyl)sulfonylazepane

C13H17Cl2NO2S — CID 775470

IUPAC1-(2,4-dichloro-5-methylphenyl)sulfonylazepane
SMILESCc1cc(S(=O)(=O)N2CCCCCC2)c(Cl)cc1Cl
InChIInChI=1S/C13H17Cl2NO2S/c1-10-8-13(12(15)9-11(10)14)19(17,18)16-6-4-2-3-5-7-16/h8-9H,2-7H2,1H3
InChIKeyDHYKDYBDRRFVTB-UHFFFAOYSA-N
MW322.26 g/mol
LogP3.87
Rot. Bonds2

About 1-(2,4-dichloro-5-methylphenyl)sulfonylazepane

1-(2,4-dichloro-5-methylphenyl)sulfonylazepane (PubChem CID 775470) has the molecular formula C13H17Cl2NO2S and a molecular weight of 322.26 g/mol. Its IUPAC name is 1-(2,4-dichloro-5-methylphenyl)sulfonylazepane.

Molecular Properties

Compound Name1-(2,4-dichloro-5-methylphenyl)sulfonylazepane
PubChem CID775470
Molecular FormulaC13H17Cl2NO2S
Molecular Weight322.26 g/mol
Exact Mass321.04
IUPAC Name1-(2,4-dichloro-5-methylphenyl)sulfonylazepane
SMILESCc1cc(S(=O)(=O)N2CCCCCC2)c(Cl)cc1Cl
InChIInChI=1S/C13H17Cl2NO2S/c1-10-8-13(12(15)9-11(10)14)19(17,18)16-6-4-2-3-5-7-16/h8-9H,2-7H2,1H3
InChIKeyDHYKDYBDRRFVTB-UHFFFAOYSA-N
XLogP3.87
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.26
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichloro-5-methylphenyl)sulfonylazepane?
The IUPAC name of 1-(2,4-dichloro-5-methylphenyl)sulfonylazepane (CID 775470) is 1-(2,4-dichloro-5-methylphenyl)sulfonylazepane.
What is the SMILES notation for 1-(2,4-dichloro-5-methylphenyl)sulfonylazepane?
The canonical SMILES for 1-(2,4-dichloro-5-methylphenyl)sulfonylazepane is Cc1cc(S(=O)(=O)N2CCCCCC2)c(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichloro-5-methylphenyl)sulfonylazepane?
The InChIKey is DHYKDYBDRRFVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO2S/c1-10-8-13(12(15)9-11(10)14)19(17,18)16-6-4-2-3-5-7-16/h8-9H,2-7H2,1H3.
What are the key properties of 1-(2,4-dichloro-5-methylphenyl)sulfonylazepane?
1-(2,4-dichloro-5-methylphenyl)sulfonylazepane has a molecular weight of 322.26 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichloro-5-methylphenyl)sulfonylazepane is sourced from PubChem (CID 775470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).