1-[(2,2-difluorocyclopentyl)methylsulfonyl]-3-methylsulfonylazepane

C13H23F2NO4S2 — CID 128577648

IUPAC1-[(2,2-difluorocyclopentyl)methylsulfonyl]-3-methylsulfonylazepane
SMILESCS(=O)(=O)C1CCCCN(S(=O)(=O)CC2CCCC2(F)F)C1
InChIInChI=1S/C13H23F2NO4S2/c1-21(17,18)12-6-2-3-8-16(9-12)22(19,20)10-11-5-4-7-13(11,14)15/h11-12H,2-10H2,1H3
InChIKeyAWRPRPPGWWGSMC-UHFFFAOYSA-N
MW359.46 g/mol
LogP1.65
Rot. Bonds4

About 1-[(2,2-difluorocyclopentyl)methylsulfonyl]-3-methylsulfonylazepane

1-[(2,2-difluorocyclopentyl)methylsulfonyl]-3-methylsulfonylazepane (PubChem CID 128577648) has the molecular formula C13H23F2NO4S2 and a molecular weight of 359.46 g/mol. Its IUPAC name is 1-[(2,2-difluorocyclopentyl)methylsulfonyl]-3-methylsulfonylazepane.

Molecular Properties

Compound Name1-[(2,2-difluorocyclopentyl)methylsulfonyl]-3-methylsulfonylazepane
PubChem CID128577648
Molecular FormulaC13H23F2NO4S2
Molecular Weight359.46 g/mol
Exact Mass359.10
IUPAC Name1-[(2,2-difluorocyclopentyl)methylsulfonyl]-3-methylsulfonylazepane
SMILESCS(=O)(=O)C1CCCCN(S(=O)(=O)CC2CCCC2(F)F)C1
InChIInChI=1S/C13H23F2NO4S2/c1-21(17,18)12-6-2-3-8-16(9-12)22(19,20)10-11-5-4-7-13(11,14)15/h11-12H,2-10H2,1H3
InChIKeyAWRPRPPGWWGSMC-UHFFFAOYSA-N
XLogP1.65
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(2,2-difluorocyclopentyl)methylsulfonyl]-3-methylsulfonylazepane 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-[(2,2-difluorocyclopentyl)methylsulfonyl]-3-methylsulfonylazepane?
The IUPAC name of 1-[(2,2-difluorocyclopentyl)methylsulfonyl]-3-methylsulfonylazepane (CID 128577648) is 1-[(2,2-difluorocyclopentyl)methylsulfonyl]-3-methylsulfonylazepane.
What is the SMILES notation for 1-[(2,2-difluorocyclopentyl)methylsulfonyl]-3-methylsulfonylazepane?
The canonical SMILES for 1-[(2,2-difluorocyclopentyl)methylsulfonyl]-3-methylsulfonylazepane is CS(=O)(=O)C1CCCCN(S(=O)(=O)CC2CCCC2(F)F)C1.
What is the InChIKey of 1-[(2,2-difluorocyclopentyl)methylsulfonyl]-3-methylsulfonylazepane?
The InChIKey is AWRPRPPGWWGSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F2NO4S2/c1-21(17,18)12-6-2-3-8-16(9-12)22(19,20)10-11-5-4-7-13(11,14)15/h11-12H,2-10H2,1H3.
What are the key properties of 1-[(2,2-difluorocyclopentyl)methylsulfonyl]-3-methylsulfonylazepane?
1-[(2,2-difluorocyclopentyl)methylsulfonyl]-3-methylsulfonylazepane has a molecular weight of 359.46 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2-difluorocyclopentyl)methylsulfonyl]-3-methylsulfonylazepane is sourced from PubChem (CID 128577648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).