5-[3-tert-butyl-4-(2-methylbutan-2-ylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-2-methyl-N-(oxan-4-ylmethyl)pyrrole-3-sulfonamide

C33H53N3O5S2 — CID 70913837

About 5-[3-tert-butyl-4-(2-methylbutan-2-ylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-2-methyl-N-(oxan-4-ylmethyl)pyrrole-3-sulfonamide

5-[3-tert-butyl-4-(2-methylbutan-2-ylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-2-methyl-N-(oxan-4-ylmethyl)pyrrole-3-sulfonamide (PubChem CID 70913837) has the molecular formula C33H53N3O5S2 and a molecular weight of 635.94 g/mol. Its IUPAC name is 5-[3-tert-butyl-4-(2-methylbutan-2-ylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-2-methyl-N-(oxan-4-ylmethyl)pyrrole-3-sulfonamide.

Molecular Properties

• Compound Name: 5-[3-tert-butyl-4-(2-methylbutan-2-ylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-2-methyl-N-(oxan-4-ylmethyl)pyrrole-3-sulfonamide
• PubChem CID: 70913837
• Molecular Formula: C33H53N3O5S2
• Molecular Weight: 635.94 g/mol
• Exact Mass: 635.34
• IUPAC Name: 5-[3-tert-butyl-4-(2-methylbutan-2-ylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-2-methyl-N-(oxan-4-ylmethyl)pyrrole-3-sulfonamide
• SMILES: CCC(C)(C)NS(=O)(=O)c1ccc(-c2cc(S(=O)(=O)NCC3CCOCC3)c(C)n2CC2CCCCC2)cc1C(C)(C)C
• InChI: InChI=1S/C33H53N3O5S2/c1-8-33(6,7)35-43(39,40)30-15-14-27(20-28(30)32(3,4)5)29-21-31(24(2)36(29)23-26-12-10-9-11-13-26)42(37,38)34-22-25-16-18-41-19-17-25/h14-15,20-21,25-26,34-35H,8-13,16-19,22-23H2,1-7H3
• InChIKey: ATUWLXPDWIMSMC-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 106.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.94
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[3-tert-butyl-4-(2-methylbutan-2-ylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-2-methyl-N-(oxan-4-ylmethyl)pyrrole-3-sulfonamide?

The IUPAC name of 5-[3-tert-butyl-4-(2-methylbutan-2-ylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-2-methyl-N-(oxan-4-ylmethyl)pyrrole-3-sulfonamide (CID 70913837) is 5-[3-tert-butyl-4-(2-methylbutan-2-ylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-2-methyl-N-(oxan-4-ylmethyl)pyrrole-3-sulfonamide.

What is the SMILES notation for 5-[3-tert-butyl-4-(2-methylbutan-2-ylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-2-methyl-N-(oxan-4-ylmethyl)pyrrole-3-sulfonamide?

The canonical SMILES for 5-[3-tert-butyl-4-(2-methylbutan-2-ylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-2-methyl-N-(oxan-4-ylmethyl)pyrrole-3-sulfonamide is CCC(C)(C)NS(=O)(=O)c1ccc(-c2cc(S(=O)(=O)NCC3CCOCC3)c(C)n2CC2CCCCC2)cc1C(C)(C)C.

What is the InChIKey of 5-[3-tert-butyl-4-(2-methylbutan-2-ylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-2-methyl-N-(oxan-4-ylmethyl)pyrrole-3-sulfonamide?

The InChIKey is ATUWLXPDWIMSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H53N3O5S2/c1-8-33(6,7)35-43(39,40)30-15-14-27(20-28(30)32(3,4)5)29-21-31(24(2)36(29)23-26-12-10-9-11-13-26)42(37,38)34-22-25-16-18-41-19-17-25/h14-15,20-21,25-26,34-35H,8-13,16-19,22-23H2,1-7H3.

What are the key properties of 5-[3-tert-butyl-4-(2-methylbutan-2-ylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-2-methyl-N-(oxan-4-ylmethyl)pyrrole-3-sulfonamide?

5-[3-tert-butyl-4-(2-methylbutan-2-ylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-2-methyl-N-(oxan-4-ylmethyl)pyrrole-3-sulfonamide has a molecular weight of 635.94 g/mol, XLogP of 6.51, 11 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-(2-methylbutan-2-ylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-2-methyl-N-(oxan-4-ylmethyl)pyrrole-3-sulfonamide is sourced from PubChem (CID 70913837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).