1-[(2-chloro-3-pyridinyl)sulfonyl]-4,4-dimethylazepane

C13H19ClN2O2S — CID 65280982

IUPAC1-[(2-chloro-3-pyridinyl)sulfonyl]-4,4-dimethylazepane
SMILESCC1(C)CCCN(S(=O)(=O)c2cccnc2Cl)CC1
InChIInChI=1S/C13H19ClN2O2S/c1-13(2)6-4-9-16(10-7-13)19(17,18)11-5-3-8-15-12(11)14/h3,5,8H,4,6-7,9-10H2,1-2H3
InChIKeyFGNLWBRPRXPSOX-UHFFFAOYSA-N
MW302.83 g/mol
LogP2.94
Rot. Bonds2

About 1-[(2-chloro-3-pyridinyl)sulfonyl]-4,4-dimethylazepane

1-[(2-chloro-3-pyridinyl)sulfonyl]-4,4-dimethylazepane (PubChem CID 65280982) has the molecular formula C13H19ClN2O2S and a molecular weight of 302.83 g/mol. Its IUPAC name is 1-[(2-chloro-3-pyridinyl)sulfonyl]-4,4-dimethylazepane.

Molecular Properties

Compound Name1-[(2-chloro-3-pyridinyl)sulfonyl]-4,4-dimethylazepane
PubChem CID65280982
Molecular FormulaC13H19ClN2O2S
Molecular Weight302.83 g/mol
Exact Mass302.09
IUPAC Name1-[(2-chloro-3-pyridinyl)sulfonyl]-4,4-dimethylazepane
SMILESCC1(C)CCCN(S(=O)(=O)c2cccnc2Cl)CC1
InChIInChI=1S/C13H19ClN2O2S/c1-13(2)6-4-9-16(10-7-13)19(17,18)11-5-3-8-15-12(11)14/h3,5,8H,4,6-7,9-10H2,1-2H3
InChIKeyFGNLWBRPRXPSOX-UHFFFAOYSA-N
XLogP2.94
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.83
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-[(2-chloro-3-pyridinyl)sulfonyl]-4,4-dimethylazepane 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-chloro-3-pyridinyl)sulfonyl]-4,4-dimethylazepane?
The IUPAC name of 1-[(2-chloro-3-pyridinyl)sulfonyl]-4,4-dimethylazepane (CID 65280982) is 1-[(2-chloro-3-pyridinyl)sulfonyl]-4,4-dimethylazepane.
What is the SMILES notation for 1-[(2-chloro-3-pyridinyl)sulfonyl]-4,4-dimethylazepane?
The canonical SMILES for 1-[(2-chloro-3-pyridinyl)sulfonyl]-4,4-dimethylazepane is CC1(C)CCCN(S(=O)(=O)c2cccnc2Cl)CC1.
What is the InChIKey of 1-[(2-chloro-3-pyridinyl)sulfonyl]-4,4-dimethylazepane?
The InChIKey is FGNLWBRPRXPSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2S/c1-13(2)6-4-9-16(10-7-13)19(17,18)11-5-3-8-15-12(11)14/h3,5,8H,4,6-7,9-10H2,1-2H3.
What are the key properties of 1-[(2-chloro-3-pyridinyl)sulfonyl]-4,4-dimethylazepane?
1-[(2-chloro-3-pyridinyl)sulfonyl]-4,4-dimethylazepane has a molecular weight of 302.83 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 1-[(2-chloro-3-pyridinyl)sulfonyl]-4,4-dimethylazepane is sourced from PubChem (CID 65280982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).