5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-N-(2,2-dimethyl-3-methylsulfonylpropyl)-2-methylpyrrole-3-carboxamide

C33H53N3O5S2 — CID 159155665

About 5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-N-(2,2-dimethyl-3-methylsulfonylpropyl)-2-methylpyrrole-3-carboxamide

5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-N-(2,2-dimethyl-3-methylsulfonylpropyl)-2-methylpyrrole-3-carboxamide (PubChem CID 159155665) has the molecular formula C33H53N3O5S2 and a molecular weight of 635.94 g/mol. Its IUPAC name is 5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-N-(2,2-dimethyl-3-methylsulfonylpropyl)-2-methylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-N-(2,2-dimethyl-3-methylsulfonylpropyl)-2-methylpyrrole-3-carboxamide
• PubChem CID: 159155665
• Molecular Formula: C33H53N3O5S2
• Molecular Weight: 635.94 g/mol
• Exact Mass: 635.34
• IUPAC Name: 5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-N-(2,2-dimethyl-3-methylsulfonylpropyl)-2-methylpyrrole-3-carboxamide
• SMILES: Cc1c(C(=O)NCC(C)(C)CS(C)(=O)=O)cc(-c2ccc(S(=O)(=O)NC(C)(C)C)c(C(C)(C)C)c2)n1CC1CCCCC1
• InChI: InChI=1S/C33H53N3O5S2/c1-23-26(30(37)34-21-33(8,9)22-42(10,38)39)19-28(36(23)20-24-14-12-11-13-15-24)25-16-17-29(27(18-25)31(2,3)4)43(40,41)35-32(5,6)7/h16-19,24,35H,11-15,20-22H2,1-10H3,(H,34,37)
• InChIKey: KJVYZKQUGHOJQP-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 114.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.94
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-N-(2,2-dimethyl-3-methylsulfonylpropyl)-2-methylpyrrole-3-carboxamide?

The IUPAC name of 5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-N-(2,2-dimethyl-3-methylsulfonylpropyl)-2-methylpyrrole-3-carboxamide (CID 159155665) is 5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-N-(2,2-dimethyl-3-methylsulfonylpropyl)-2-methylpyrrole-3-carboxamide.

What is the SMILES notation for 5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-N-(2,2-dimethyl-3-methylsulfonylpropyl)-2-methylpyrrole-3-carboxamide?

The canonical SMILES for 5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-N-(2,2-dimethyl-3-methylsulfonylpropyl)-2-methylpyrrole-3-carboxamide is Cc1c(C(=O)NCC(C)(C)CS(C)(=O)=O)cc(-c2ccc(S(=O)(=O)NC(C)(C)C)c(C(C)(C)C)c2)n1CC1CCCCC1.

What is the InChIKey of 5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-N-(2,2-dimethyl-3-methylsulfonylpropyl)-2-methylpyrrole-3-carboxamide?

The InChIKey is KJVYZKQUGHOJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H53N3O5S2/c1-23-26(30(37)34-21-33(8,9)22-42(10,38)39)19-28(36(23)20-24-14-12-11-13-15-24)25-16-17-29(27(18-25)31(2,3)4)43(40,41)35-32(5,6)7/h16-19,24,35H,11-15,20-22H2,1-10H3,(H,34,37).

What are the key properties of 5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-N-(2,2-dimethyl-3-methylsulfonylpropyl)-2-methylpyrrole-3-carboxamide?

5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-N-(2,2-dimethyl-3-methylsulfonylpropyl)-2-methylpyrrole-3-carboxamide has a molecular weight of 635.94 g/mol, XLogP of 6.22, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-N-(2,2-dimethyl-3-methylsulfonylpropyl)-2-methylpyrrole-3-carboxamide is sourced from PubChem (CID 159155665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).