4-chloro-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide

C22H31ClN2O3S — CID 69471007

IUPAC4-chloro-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
SMILESCC(C)=CCC/C(C)=C/CN([C@@H]1CCCCNC1=O)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H31ClN2O3S/c1-17(2)7-6-8-18(3)14-16-25(21-9-4-5-15-24-22(21)26)29(27,28)20-12-10-19(23)11-13-20/h7,10-14,21H,4-6,8-9,15-16H2,1-3H3,(H,24,26)/b18-14+/t21-/m1/s1
InChIKeyUZVWXDNAORAQAX-IYYMRFBLSA-N
MW439.02 g/mol
LogP4.69
Rot. Bonds8

About 4-chloro-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide

4-chloro-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide (PubChem CID 69471007) has the molecular formula C22H31ClN2O3S and a molecular weight of 439.02 g/mol. Its IUPAC name is 4-chloro-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
PubChem CID69471007
Molecular FormulaC22H31ClN2O3S
Molecular Weight439.02 g/mol
Exact Mass438.17
IUPAC Name4-chloro-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
SMILESCC(C)=CCC/C(C)=C/CN([C@@H]1CCCCNC1=O)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H31ClN2O3S/c1-17(2)7-6-8-18(3)14-16-25(21-9-4-5-15-24-22(21)26)29(27,28)20-12-10-19(23)11-13-20/h7,10-14,21H,4-6,8-9,15-16H2,1-3H3,(H,24,26)/b18-14+/t21-/m1/s1
InChIKeyUZVWXDNAORAQAX-IYYMRFBLSA-N
XLogP4.69
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.02
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-chloro-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide 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 4-chloro-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide (CID 69471007) is 4-chloro-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide is CC(C)=CCC/C(C)=C/CN([C@@H]1CCCCNC1=O)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide?
The InChIKey is UZVWXDNAORAQAX-IYYMRFBLSA-N. The full InChI is InChI=1S/C22H31ClN2O3S/c1-17(2)7-6-8-18(3)14-16-25(21-9-4-5-15-24-22(21)26)29(27,28)20-12-10-19(23)11-13-20/h7,10-14,21H,4-6,8-9,15-16H2,1-3H3,(H,24,26)/b18-14+/t21-/m1/s1.
What are the key properties of 4-chloro-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide?
4-chloro-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide has a molecular weight of 439.02 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide is sourced from PubChem (CID 69471007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).