N-[4-[1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]ethylsulfamoyl]phenyl]acetamide

C27H36N4O4S — CID 90732105

About N-[4-[1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]ethylsulfamoyl]phenyl]acetamide

N-[4-[1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]ethylsulfamoyl]phenyl]acetamide (PubChem CID 90732105) has the molecular formula C27H36N4O4S and a molecular weight of 512.68 g/mol. Its IUPAC name is N-[4-[1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]ethylsulfamoyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]ethylsulfamoyl]phenyl]acetamide
• PubChem CID: 90732105
• Molecular Formula: C27H36N4O4S
• Molecular Weight: 512.68 g/mol
• Exact Mass: 512.25
• IUPAC Name: N-[4-[1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]ethylsulfamoyl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(S(=O)(=O)NC(C)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)cc1
• InChI: InChI=1S/C27H36N4O4S/c1-18(30-36(33,34)23-9-7-22(8-10-23)28-19(2)32)21-6-11-25-24(16-21)29-26(27(3,4)5)31(25)17-20-12-14-35-15-13-20/h6-11,16,18,20,30H,12-15,17H2,1-5H3,(H,28,32)
• InChIKey: NKGQQGXVTKFWAE-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 102.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.68
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]ethylsulfamoyl]phenyl]acetamide?

The IUPAC name of N-[4-[1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]ethylsulfamoyl]phenyl]acetamide (CID 90732105) is N-[4-[1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]ethylsulfamoyl]phenyl]acetamide.

What is the SMILES notation for N-[4-[1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]ethylsulfamoyl]phenyl]acetamide?

The canonical SMILES for N-[4-[1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]ethylsulfamoyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)NC(C)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)cc1.

What is the InChIKey of N-[4-[1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]ethylsulfamoyl]phenyl]acetamide?

The InChIKey is NKGQQGXVTKFWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4S/c1-18(30-36(33,34)23-9-7-22(8-10-23)28-19(2)32)21-6-11-25-24(16-21)29-26(27(3,4)5)31(25)17-20-12-14-35-15-13-20/h6-11,16,18,20,30H,12-15,17H2,1-5H3,(H,28,32).

What are the key properties of N-[4-[1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]ethylsulfamoyl]phenyl]acetamide?

N-[4-[1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]ethylsulfamoyl]phenyl]acetamide has a molecular weight of 512.68 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]ethylsulfamoyl]phenyl]acetamide is sourced from PubChem (CID 90732105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).