N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methanesulfonamide;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methanesulfonamide

C₃₉H₄₁F₂N₉O₈S₂ — CID 158912011

About N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methanesulfonamide;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methanesulfonamide

N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methanesulfonamide;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methanesulfonamide (PubChem CID 158912011) has the molecular formula C₃₉H₄₁F₂N₉O₈S₂ and a molecular weight of 865.94 g/mol. Its IUPAC name is N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methanesulfonamide;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methanesulfonamide.

Molecular Properties

• Compound Name: N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methanesulfonamide;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methanesulfonamide
• PubChem CID: 158912011
• Molecular Formula: C₃₉H₄₁F₂N₉O₈S₂
• Molecular Weight: 865.94 g/mol
• Exact Mass: 865.25
• IUPAC Name: N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methanesulfonamide;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methanesulfonamide
• SMILES: Cn1c(=O)n(C)c2cc(N(Cc3ccc(-c4nnc(C(F)F)o4)cc3)S(C)(=O)=O)ccc21.Cn1c(=O)n(C)c2cc(N(Cc3ccc(C(=O)CN)cc3)S(C)(=O)=O)ccc21
• InChI: InChI=1S/C20H19F2N5O4S.C19H22N4O4S/c1-25-15-9-8-14(10-16(15)26(2)20(25)28)27(32(3,29)30)11-12-4-6-13(7-5-12)18-23-24-19(31-18)17(21)22;1-21-16-9-8-15(10-17(16)22(2)19(21)25)23(28(3,26)27)12-13-4-6-14(7-5-13)18(24)11-20/h4-10,17H,11H2,1-3H3;4-10H,11-12,20H2,1-3H3
• InChIKey: JGTOAGACDYXNHP-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 210.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.94
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methanesulfonamide;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methanesulfonamide?

The IUPAC name of N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methanesulfonamide;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methanesulfonamide (CID 158912011) is N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methanesulfonamide;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methanesulfonamide.

What is the SMILES notation for N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methanesulfonamide;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methanesulfonamide?

The canonical SMILES for N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methanesulfonamide;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methanesulfonamide is Cn1c(=O)n(C)c2cc(N(Cc3ccc(-c4nnc(C(F)F)o4)cc3)S(C)(=O)=O)ccc21.Cn1c(=O)n(C)c2cc(N(Cc3ccc(C(=O)CN)cc3)S(C)(=O)=O)ccc21.

What is the InChIKey of N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methanesulfonamide;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methanesulfonamide?

The InChIKey is JGTOAGACDYXNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N5O4S.C19H22N4O4S/c1-25-15-9-8-14(10-16(15)26(2)20(25)28)27(32(3,29)30)11-12-4-6-13(7-5-12)18-23-24-19(31-18)17(21)22;1-21-16-9-8-15(10-17(16)22(2)19(21)25)23(28(3,26)27)12-13-4-6-14(7-5-13)18(24)11-20/h4-10,17H,11H2,1-3H3;4-10H,11-12,20H2,1-3H3.

What are the key properties of N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methanesulfonamide;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methanesulfonamide?

N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methanesulfonamide;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methanesulfonamide has a molecular weight of 865.94 g/mol, XLogP of 3.82, 12 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methanesulfonamide;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methanesulfonamide is sourced from PubChem (CID 158912011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158912011 — identifiers, structure, computed properties (public domain)

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