2-(3-azidopropyl)-2-(benzenesulfonyl)-3-methylcyclohexan-1-one

C16H21N3O3S — CID 71027775

IUPAC2-(3-azidopropyl)-2-(benzenesulfonyl)-3-methylcyclohexan-1-one
SMILESCC1CCCC(=O)C1(CCCN=[N+]=[N-])S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H21N3O3S/c1-13-7-5-10-15(20)16(13,11-6-12-18-19-17)23(21,22)14-8-3-2-4-9-14/h2-4,8-9,13H,5-7,10-12H2,1H3
InChIKeyPMJGHXXCYHVIJW-UHFFFAOYSA-N
MW335.43 g/mol
LogP3.68
Rot. Bonds6

About 2-(3-azidopropyl)-2-(benzenesulfonyl)-3-methylcyclohexan-1-one

2-(3-azidopropyl)-2-(benzenesulfonyl)-3-methylcyclohexan-1-one (PubChem CID 71027775) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 2-(3-azidopropyl)-2-(benzenesulfonyl)-3-methylcyclohexan-1-one.

Molecular Properties

Compound Name2-(3-azidopropyl)-2-(benzenesulfonyl)-3-methylcyclohexan-1-one
PubChem CID71027775
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name2-(3-azidopropyl)-2-(benzenesulfonyl)-3-methylcyclohexan-1-one
SMILESCC1CCCC(=O)C1(CCCN=[N+]=[N-])S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H21N3O3S/c1-13-7-5-10-15(20)16(13,11-6-12-18-19-17)23(21,22)14-8-3-2-4-9-14/h2-4,8-9,13H,5-7,10-12H2,1H3
InChIKeyPMJGHXXCYHVIJW-UHFFFAOYSA-N
XLogP3.68
TPSA99.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 2-(3-azidopropyl)-2-(benzenesulfonyl)-3-methylcyclohexan-1-one 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 2-(3-azidopropyl)-2-(benzenesulfonyl)-3-methylcyclohexan-1-one?
The IUPAC name of 2-(3-azidopropyl)-2-(benzenesulfonyl)-3-methylcyclohexan-1-one (CID 71027775) is 2-(3-azidopropyl)-2-(benzenesulfonyl)-3-methylcyclohexan-1-one.
What is the SMILES notation for 2-(3-azidopropyl)-2-(benzenesulfonyl)-3-methylcyclohexan-1-one?
The canonical SMILES for 2-(3-azidopropyl)-2-(benzenesulfonyl)-3-methylcyclohexan-1-one is CC1CCCC(=O)C1(CCCN=[N+]=[N-])S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(3-azidopropyl)-2-(benzenesulfonyl)-3-methylcyclohexan-1-one?
The InChIKey is PMJGHXXCYHVIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-13-7-5-10-15(20)16(13,11-6-12-18-19-17)23(21,22)14-8-3-2-4-9-14/h2-4,8-9,13H,5-7,10-12H2,1H3.
What are the key properties of 2-(3-azidopropyl)-2-(benzenesulfonyl)-3-methylcyclohexan-1-one?
2-(3-azidopropyl)-2-(benzenesulfonyl)-3-methylcyclohexan-1-one has a molecular weight of 335.43 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-azidopropyl)-2-(benzenesulfonyl)-3-methylcyclohexan-1-one is sourced from PubChem (CID 71027775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).