4-[2-(2-amino-1,1-difluoroethyl)-1H-benzimidazol-4-yl]-1-N-(2-aminoethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

C18H20F2N10O4S2 — CID 135310710

About 4-[2-(2-amino-1,1-difluoroethyl)-1H-benzimidazol-4-yl]-1-N-(2-aminoethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

4-[2-(2-amino-1,1-difluoroethyl)-1H-benzimidazol-4-yl]-1-N-(2-aminoethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 135310710) has the molecular formula C18H20F2N10O4S2 and a molecular weight of 542.55 g/mol. Its IUPAC name is 4-[2-(2-amino-1,1-difluoroethyl)-1H-benzimidazol-4-yl]-1-N-(2-aminoethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

• Compound Name: 4-[2-(2-amino-1,1-difluoroethyl)-1H-benzimidazol-4-yl]-1-N-(2-aminoethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
• PubChem CID: 135310710
• Molecular Formula: C18H20F2N10O4S2
• Molecular Weight: 542.55 g/mol
• Exact Mass: 542.11
• IUPAC Name: 4-[2-(2-amino-1,1-difluoroethyl)-1H-benzimidazol-4-yl]-1-N-(2-aminoethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
• SMILES: NCCNS(=O)(=O)c1ccc(-c2cccc3[nH]c(C(F)(F)CN)nc23)c(-c2nn[nH]n2)c1S(N)(=O)=O
• InChI: InChI=1S/C18H20F2N10O4S2/c19-18(20,8-22)17-25-11-3-1-2-10(14(11)26-17)9-4-5-12(36(33,34)24-7-6-21)15(35(23,31)32)13(9)16-27-29-30-28-16/h1-5,24H,6-8,21-22H2,(H,25,26)(H2,23,31,32)(H,27,28,29,30)
• InChIKey: BSSOREZAYOZEAB-UHFFFAOYSA-N
• XLogP: -0.66
• TPSA: 241.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.55
LogP ≤ 5	-0.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-amino-1,1-difluoroethyl)-1H-benzimidazol-4-yl]-1-N-(2-aminoethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

The IUPAC name of 4-[2-(2-amino-1,1-difluoroethyl)-1H-benzimidazol-4-yl]-1-N-(2-aminoethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (CID 135310710) is 4-[2-(2-amino-1,1-difluoroethyl)-1H-benzimidazol-4-yl]-1-N-(2-aminoethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

What is the SMILES notation for 4-[2-(2-amino-1,1-difluoroethyl)-1H-benzimidazol-4-yl]-1-N-(2-aminoethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

The canonical SMILES for 4-[2-(2-amino-1,1-difluoroethyl)-1H-benzimidazol-4-yl]-1-N-(2-aminoethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is NCCNS(=O)(=O)c1ccc(-c2cccc3[nH]c(C(F)(F)CN)nc23)c(-c2nn[nH]n2)c1S(N)(=O)=O.

What is the InChIKey of 4-[2-(2-amino-1,1-difluoroethyl)-1H-benzimidazol-4-yl]-1-N-(2-aminoethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

The InChIKey is BSSOREZAYOZEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N10O4S2/c19-18(20,8-22)17-25-11-3-1-2-10(14(11)26-17)9-4-5-12(36(33,34)24-7-6-21)15(35(23,31)32)13(9)16-27-29-30-28-16/h1-5,24H,6-8,21-22H2,(H,25,26)(H2,23,31,32)(H,27,28,29,30).

What are the key properties of 4-[2-(2-amino-1,1-difluoroethyl)-1H-benzimidazol-4-yl]-1-N-(2-aminoethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

4-[2-(2-amino-1,1-difluoroethyl)-1H-benzimidazol-4-yl]-1-N-(2-aminoethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 542.55 g/mol, XLogP of -0.66, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2-amino-1,1-difluoroethyl)-1H-benzimidazol-4-yl]-1-N-(2-aminoethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 135310710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).