1-(cyclohexylmethyl)-5-[4-[(1-methoxy-2-methylpropan-2-yl)sulfamoyl]-3-(trifluoromethyl)phenyl]-2-methylpyrrole-3-sulfonamide

C24H34F3N3O5S2 — CID 70913773

About 1-(cyclohexylmethyl)-5-[4-[(1-methoxy-2-methylpropan-2-yl)sulfamoyl]-3-(trifluoromethyl)phenyl]-2-methylpyrrole-3-sulfonamide

1-(cyclohexylmethyl)-5-[4-[(1-methoxy-2-methylpropan-2-yl)sulfamoyl]-3-(trifluoromethyl)phenyl]-2-methylpyrrole-3-sulfonamide (PubChem CID 70913773) has the molecular formula C24H34F3N3O5S2 and a molecular weight of 565.68 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-5-[4-[(1-methoxy-2-methylpropan-2-yl)sulfamoyl]-3-(trifluoromethyl)phenyl]-2-methylpyrrole-3-sulfonamide.

Molecular Properties

• Compound Name: 1-(cyclohexylmethyl)-5-[4-[(1-methoxy-2-methylpropan-2-yl)sulfamoyl]-3-(trifluoromethyl)phenyl]-2-methylpyrrole-3-sulfonamide
• PubChem CID: 70913773
• Molecular Formula: C24H34F3N3O5S2
• Molecular Weight: 565.68 g/mol
• Exact Mass: 565.19
• IUPAC Name: 1-(cyclohexylmethyl)-5-[4-[(1-methoxy-2-methylpropan-2-yl)sulfamoyl]-3-(trifluoromethyl)phenyl]-2-methylpyrrole-3-sulfonamide
• SMILES: COCC(C)(C)NS(=O)(=O)c1ccc(-c2cc(S(N)(=O)=O)c(C)n2CC2CCCCC2)cc1C(F)(F)F
• InChI: InChI=1S/C24H34F3N3O5S2/c1-16-22(36(28,31)32)13-20(30(16)14-17-8-6-5-7-9-17)18-10-11-21(19(12-18)24(25,26)27)37(33,34)29-23(2,3)15-35-4/h10-13,17,29H,5-9,14-15H2,1-4H3,(H2,28,31,32)
• InChIKey: FSTRQKUBIBTBOR-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 120.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.68
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-5-[4-[(1-methoxy-2-methylpropan-2-yl)sulfamoyl]-3-(trifluoromethyl)phenyl]-2-methylpyrrole-3-sulfonamide?

The IUPAC name of 1-(cyclohexylmethyl)-5-[4-[(1-methoxy-2-methylpropan-2-yl)sulfamoyl]-3-(trifluoromethyl)phenyl]-2-methylpyrrole-3-sulfonamide (CID 70913773) is 1-(cyclohexylmethyl)-5-[4-[(1-methoxy-2-methylpropan-2-yl)sulfamoyl]-3-(trifluoromethyl)phenyl]-2-methylpyrrole-3-sulfonamide.

What is the SMILES notation for 1-(cyclohexylmethyl)-5-[4-[(1-methoxy-2-methylpropan-2-yl)sulfamoyl]-3-(trifluoromethyl)phenyl]-2-methylpyrrole-3-sulfonamide?

The canonical SMILES for 1-(cyclohexylmethyl)-5-[4-[(1-methoxy-2-methylpropan-2-yl)sulfamoyl]-3-(trifluoromethyl)phenyl]-2-methylpyrrole-3-sulfonamide is COCC(C)(C)NS(=O)(=O)c1ccc(-c2cc(S(N)(=O)=O)c(C)n2CC2CCCCC2)cc1C(F)(F)F.

What is the InChIKey of 1-(cyclohexylmethyl)-5-[4-[(1-methoxy-2-methylpropan-2-yl)sulfamoyl]-3-(trifluoromethyl)phenyl]-2-methylpyrrole-3-sulfonamide?

The InChIKey is FSTRQKUBIBTBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F3N3O5S2/c1-16-22(36(28,31)32)13-20(30(16)14-17-8-6-5-7-9-17)18-10-11-21(19(12-18)24(25,26)27)37(33,34)29-23(2,3)15-35-4/h10-13,17,29H,5-9,14-15H2,1-4H3,(H2,28,31,32).

What are the key properties of 1-(cyclohexylmethyl)-5-[4-[(1-methoxy-2-methylpropan-2-yl)sulfamoyl]-3-(trifluoromethyl)phenyl]-2-methylpyrrole-3-sulfonamide?

1-(cyclohexylmethyl)-5-[4-[(1-methoxy-2-methylpropan-2-yl)sulfamoyl]-3-(trifluoromethyl)phenyl]-2-methylpyrrole-3-sulfonamide has a molecular weight of 565.68 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(cyclohexylmethyl)-5-[4-[(1-methoxy-2-methylpropan-2-yl)sulfamoyl]-3-(trifluoromethyl)phenyl]-2-methylpyrrole-3-sulfonamide is sourced from PubChem (CID 70913773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).