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

C22H31ClN2O3S — CID 69473621

IUPAC4-chloro-N-(3,7-dimethylocta-2,6-dienyl)-N-(2-oxoazepan-3-yl)benzenesulfonamide
SMILESCC(C)=CCCC(C)=CCN(C1CCCCNC1=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)
InChIKeyUZVWXDNAORAQAX-UHFFFAOYSA-N
MW439.02 g/mol
LogP4.69
Rot. Bonds8

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

4-chloro-N-(3,7-dimethylocta-2,6-dienyl)-N-(2-oxoazepan-3-yl)benzenesulfonamide (PubChem CID 69473621) has the molecular formula C22H31ClN2O3S and a molecular weight of 439.02 g/mol. Its IUPAC name is 4-chloro-N-(3,7-dimethylocta-2,6-dienyl)-N-(2-oxoazepan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(3,7-dimethylocta-2,6-dienyl)-N-(2-oxoazepan-3-yl)benzenesulfonamide
PubChem CID69473621
Molecular FormulaC22H31ClN2O3S
Molecular Weight439.02 g/mol
Exact Mass438.17
IUPAC Name4-chloro-N-(3,7-dimethylocta-2,6-dienyl)-N-(2-oxoazepan-3-yl)benzenesulfonamide
SMILESCC(C)=CCCC(C)=CCN(C1CCCCNC1=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)
InChIKeyUZVWXDNAORAQAX-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3,7-dimethylocta-2,6-dienyl)-N-(2-oxoazepan-3-yl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-(3,7-dimethylocta-2,6-dienyl)-N-(2-oxoazepan-3-yl)benzenesulfonamide (CID 69473621) is 4-chloro-N-(3,7-dimethylocta-2,6-dienyl)-N-(2-oxoazepan-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(3,7-dimethylocta-2,6-dienyl)-N-(2-oxoazepan-3-yl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(3,7-dimethylocta-2,6-dienyl)-N-(2-oxoazepan-3-yl)benzenesulfonamide is CC(C)=CCCC(C)=CCN(C1CCCCNC1=O)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-(3,7-dimethylocta-2,6-dienyl)-N-(2-oxoazepan-3-yl)benzenesulfonamide?
The InChIKey is UZVWXDNAORAQAX-UHFFFAOYSA-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).
What are the key properties of 4-chloro-N-(3,7-dimethylocta-2,6-dienyl)-N-(2-oxoazepan-3-yl)benzenesulfonamide?
4-chloro-N-(3,7-dimethylocta-2,6-dienyl)-N-(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-(3,7-dimethylocta-2,6-dienyl)-N-(2-oxoazepan-3-yl)benzenesulfonamide is sourced from PubChem (CID 69473621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).