4-[2-(6-bicyclo[3.1.0]hexanyl)ethyl]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide

C27H38N2O3S2 — CID 137445868

About 4-[2-(6-bicyclo[3.1.0]hexanyl)ethyl]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide

4-[2-(6-bicyclo[3.1.0]hexanyl)ethyl]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide (PubChem CID 137445868) has the molecular formula C27H38N2O3S2 and a molecular weight of 502.75 g/mol. Its IUPAC name is 4-[2-(6-bicyclo[3.1.0]hexanyl)ethyl]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[2-(6-bicyclo[3.1.0]hexanyl)ethyl]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
• PubChem CID: 137445868
• Molecular Formula: C27H38N2O3S2
• Molecular Weight: 502.75 g/mol
• Exact Mass: 502.23
• IUPAC Name: 4-[2-(6-bicyclo[3.1.0]hexanyl)ethyl]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
• SMILES: [H]N=S(C)(=O)c1cc(S(=O)(=O)N(CC(C)C)c2ccc(CC)cc2)ccc1CCC1C2CCCC21
• InChI: InChI=1S/C27H38N2O3S2/c1-5-20-9-13-22(14-10-20)29(18-19(2)3)34(31,32)23-15-11-21(27(17-23)33(4,28)30)12-16-26-24-7-6-8-25(24)26/h9-11,13-15,17,19,24-26,28H,5-8,12,16,18H2,1-4H3
• InChIKey: MCYXIKZUBOQCAH-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 78.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.75
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-bicyclo[3.1.0]hexanyl)ethyl]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide?

The IUPAC name of 4-[2-(6-bicyclo[3.1.0]hexanyl)ethyl]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide (CID 137445868) is 4-[2-(6-bicyclo[3.1.0]hexanyl)ethyl]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide.

What is the SMILES notation for 4-[2-(6-bicyclo[3.1.0]hexanyl)ethyl]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide?

The canonical SMILES for 4-[2-(6-bicyclo[3.1.0]hexanyl)ethyl]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide is [H]N=S(C)(=O)c1cc(S(=O)(=O)N(CC(C)C)c2ccc(CC)cc2)ccc1CCC1C2CCCC21.

What is the InChIKey of 4-[2-(6-bicyclo[3.1.0]hexanyl)ethyl]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide?

The InChIKey is MCYXIKZUBOQCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O3S2/c1-5-20-9-13-22(14-10-20)29(18-19(2)3)34(31,32)23-15-11-21(27(17-23)33(4,28)30)12-16-26-24-7-6-8-25(24)26/h9-11,13-15,17,19,24-26,28H,5-8,12,16,18H2,1-4H3.

What are the key properties of 4-[2-(6-bicyclo[3.1.0]hexanyl)ethyl]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide?

4-[2-(6-bicyclo[3.1.0]hexanyl)ethyl]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide has a molecular weight of 502.75 g/mol, XLogP of 6.11, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(6-bicyclo[3.1.0]hexanyl)ethyl]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide is sourced from PubChem (CID 137445868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).