2-[4-[[(4R)-2-butyl-4-ethyl-4-methyl-5-oxoimidazol-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide

C31H40N4O5S — CID 170416623

About 2-[4-[[(4R)-2-butyl-4-ethyl-4-methyl-5-oxoimidazol-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide

2-[4-[[(4R)-2-butyl-4-ethyl-4-methyl-5-oxoimidazol-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide (PubChem CID 170416623) has the molecular formula C31H40N4O5S and a molecular weight of 580.75 g/mol. Its IUPAC name is 2-[4-[[(4R)-2-butyl-4-ethyl-4-methyl-5-oxoimidazol-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 2-[4-[[(4R)-2-butyl-4-ethyl-4-methyl-5-oxoimidazol-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
• PubChem CID: 170416623
• Molecular Formula: C31H40N4O5S
• Molecular Weight: 580.75 g/mol
• Exact Mass: 580.27
• IUPAC Name: 2-[4-[[(4R)-2-butyl-4-ethyl-4-methyl-5-oxoimidazol-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
• SMILES: CCCCC1=N[C@](C)(CC)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1
• InChI: InChI=1S/C31H40N4O5S/c1-7-10-15-28-32-31(6,8-2)30(36)35(28)19-23-16-17-25(24(18-23)20-39-9-3)26-13-11-12-14-27(26)41(37,38)34-29-21(4)22(5)40-33-29/h11-14,16-18H,7-10,15,19-20H2,1-6H3,(H,33,34)/t31-/m1/s1
• InChIKey: KFAFNPJBXOXAJX-WJOKGBTCSA-N
• XLogP: 6.40
• TPSA: 114.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.75
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(4R)-2-butyl-4-ethyl-4-methyl-5-oxoimidazol-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?

The IUPAC name of 2-[4-[[(4R)-2-butyl-4-ethyl-4-methyl-5-oxoimidazol-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide (CID 170416623) is 2-[4-[[(4R)-2-butyl-4-ethyl-4-methyl-5-oxoimidazol-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide.

What is the SMILES notation for 2-[4-[[(4R)-2-butyl-4-ethyl-4-methyl-5-oxoimidazol-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?

The canonical SMILES for 2-[4-[[(4R)-2-butyl-4-ethyl-4-methyl-5-oxoimidazol-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide is CCCCC1=N[C@](C)(CC)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1.

What is the InChIKey of 2-[4-[[(4R)-2-butyl-4-ethyl-4-methyl-5-oxoimidazol-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?

The InChIKey is KFAFNPJBXOXAJX-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H40N4O5S/c1-7-10-15-28-32-31(6,8-2)30(36)35(28)19-23-16-17-25(24(18-23)20-39-9-3)26-13-11-12-14-27(26)41(37,38)34-29-21(4)22(5)40-33-29/h11-14,16-18H,7-10,15,19-20H2,1-6H3,(H,33,34)/t31-/m1/s1.

What are the key properties of 2-[4-[[(4R)-2-butyl-4-ethyl-4-methyl-5-oxoimidazol-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?

2-[4-[[(4R)-2-butyl-4-ethyl-4-methyl-5-oxoimidazol-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide has a molecular weight of 580.75 g/mol, XLogP of 6.40, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(4R)-2-butyl-4-ethyl-4-methyl-5-oxoimidazol-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 170416623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).