3-tert-butyl-5-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-N-methyl-N-(2-methylpropyl)benzamide

C28H43N3O3S — CID 70913675

About 3-tert-butyl-5-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-N-methyl-N-(2-methylpropyl)benzamide

3-tert-butyl-5-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-N-methyl-N-(2-methylpropyl)benzamide (PubChem CID 70913675) has the molecular formula C28H43N3O3S and a molecular weight of 501.74 g/mol. Its IUPAC name is 3-tert-butyl-5-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-N-methyl-N-(2-methylpropyl)benzamide.

Molecular Properties

• Compound Name: 3-tert-butyl-5-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-N-methyl-N-(2-methylpropyl)benzamide
• PubChem CID: 70913675
• Molecular Formula: C28H43N3O3S
• Molecular Weight: 501.74 g/mol
• Exact Mass: 501.30
• IUPAC Name: 3-tert-butyl-5-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-N-methyl-N-(2-methylpropyl)benzamide
• SMILES: Cc1c(S(N)(=O)=O)cc(-c2cc(C(=O)N(C)CC(C)C)cc(C(C)(C)C)c2)n1CC1CCCCC1
• InChI: InChI=1S/C28H43N3O3S/c1-19(2)17-30(7)27(32)23-13-22(14-24(15-23)28(4,5)6)25-16-26(35(29,33)34)20(3)31(25)18-21-11-9-8-10-12-21/h13-16,19,21H,8-12,17-18H2,1-7H3,(H2,29,33,34)
• InChIKey: CBTUMCVQKIMPCU-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 85.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.74
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-N-methyl-N-(2-methylpropyl)benzamide?

The IUPAC name of 3-tert-butyl-5-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-N-methyl-N-(2-methylpropyl)benzamide (CID 70913675) is 3-tert-butyl-5-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-N-methyl-N-(2-methylpropyl)benzamide.

What is the SMILES notation for 3-tert-butyl-5-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-N-methyl-N-(2-methylpropyl)benzamide?

The canonical SMILES for 3-tert-butyl-5-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-N-methyl-N-(2-methylpropyl)benzamide is Cc1c(S(N)(=O)=O)cc(-c2cc(C(=O)N(C)CC(C)C)cc(C(C)(C)C)c2)n1CC1CCCCC1.

What is the InChIKey of 3-tert-butyl-5-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-N-methyl-N-(2-methylpropyl)benzamide?

The InChIKey is CBTUMCVQKIMPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N3O3S/c1-19(2)17-30(7)27(32)23-13-22(14-24(15-23)28(4,5)6)25-16-26(35(29,33)34)20(3)31(25)18-21-11-9-8-10-12-21/h13-16,19,21H,8-12,17-18H2,1-7H3,(H2,29,33,34).

What are the key properties of 3-tert-butyl-5-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-N-methyl-N-(2-methylpropyl)benzamide?

3-tert-butyl-5-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-N-methyl-N-(2-methylpropyl)benzamide has a molecular weight of 501.74 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-5-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-N-methyl-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 70913675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).