4-amino-N-[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide;N-[4-[[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]phenyl]-3-methylbutanamide

C49H60F4N8O7S2 — CID 157189595

About 4-amino-N-[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide;N-[4-[[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]phenyl]-3-methylbutanamide

4-amino-N-[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide;N-[4-[[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]phenyl]-3-methylbutanamide (PubChem CID 157189595) has the molecular formula C49H60F4N8O7S2 and a molecular weight of 1013.19 g/mol. Its IUPAC name is 4-amino-N-[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide;N-[4-[[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]phenyl]-3-methylbutanamide.

Molecular Properties

• Compound Name: 4-amino-N-[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide;N-[4-[[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]phenyl]-3-methylbutanamide
• PubChem CID: 157189595
• Molecular Formula: C49H60F4N8O7S2
• Molecular Weight: 1013.19 g/mol
• Exact Mass: 1012.40
• IUPAC Name: 4-amino-N-[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide;N-[4-[[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]phenyl]-3-methylbutanamide
• SMILES: CC(C)CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc3c(c2)nc(C(C)(F)F)n3CC2CCOCC2)cc1.CN(c1ccc2c(c1)nc(C(C)(F)F)n2CC1CCOCC1)S(=O)(=O)c1ccc(N)cc1
• InChI: InChI=1S/C27H34F2N4O4S.C22H26F2N4O3S/c1-18(2)15-25(34)30-20-5-8-22(9-6-20)38(35,36)32(4)21-7-10-24-23(16-21)31-26(27(3,28)29)33(24)17-19-11-13-37-14-12-19;1-22(23,24)21-26-19-13-17(27(2)32(29,30)18-6-3-16(25)4-7-18)5-8-20(19)28(21)14-15-9-11-31-12-10-15/h5-10,16,18-19H,11-15,17H2,1-4H3,(H,30,34);3-8,13,15H,9-12,14,25H2,1-2H3
• InChIKey: APNQBVYEHHJIAL-UHFFFAOYSA-N
• XLogP: 9.37
• TPSA: 183.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.19
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide;N-[4-[[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]phenyl]-3-methylbutanamide?

The IUPAC name of 4-amino-N-[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide;N-[4-[[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]phenyl]-3-methylbutanamide (CID 157189595) is 4-amino-N-[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide;N-[4-[[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]phenyl]-3-methylbutanamide.

What is the SMILES notation for 4-amino-N-[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide;N-[4-[[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]phenyl]-3-methylbutanamide?

The canonical SMILES for 4-amino-N-[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide;N-[4-[[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]phenyl]-3-methylbutanamide is CC(C)CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc3c(c2)nc(C(C)(F)F)n3CC2CCOCC2)cc1.CN(c1ccc2c(c1)nc(C(C)(F)F)n2CC1CCOCC1)S(=O)(=O)c1ccc(N)cc1.

What is the InChIKey of 4-amino-N-[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide;N-[4-[[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]phenyl]-3-methylbutanamide?

The InChIKey is APNQBVYEHHJIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N4O4S.C22H26F2N4O3S/c1-18(2)15-25(34)30-20-5-8-22(9-6-20)38(35,36)32(4)21-7-10-24-23(16-21)31-26(27(3,28)29)33(24)17-19-11-13-37-14-12-19;1-22(23,24)21-26-19-13-17(27(2)32(29,30)18-6-3-16(25)4-7-18)5-8-20(19)28(21)14-15-9-11-31-12-10-15/h5-10,16,18-19H,11-15,17H2,1-4H3,(H,30,34);3-8,13,15H,9-12,14,25H2,1-2H3.

What are the key properties of 4-amino-N-[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide;N-[4-[[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]phenyl]-3-methylbutanamide?

4-amino-N-[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide;N-[4-[[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]phenyl]-3-methylbutanamide has a molecular weight of 1013.19 g/mol, XLogP of 9.37, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide;N-[4-[[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]phenyl]-3-methylbutanamide is sourced from PubChem (CID 157189595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).