4-(2-amino-6-fluoro-1H-benzimidazol-4-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

C18H19FN10O4S2 — CID 135311336

About 4-(2-amino-6-fluoro-1H-benzimidazol-4-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

4-(2-amino-6-fluoro-1H-benzimidazol-4-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 135311336) has the molecular formula C18H19FN10O4S2 and a molecular weight of 522.55 g/mol. Its IUPAC name is 4-(2-amino-6-fluoro-1H-benzimidazol-4-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

• Compound Name: 4-(2-amino-6-fluoro-1H-benzimidazol-4-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
• PubChem CID: 135311336
• Molecular Formula: C18H19FN10O4S2
• Molecular Weight: 522.55 g/mol
• Exact Mass: 522.10
• IUPAC Name: 4-(2-amino-6-fluoro-1H-benzimidazol-4-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
• SMILES: Nc1nc2c(-c3ccc(S(=O)(=O)N[C@@H]4CCNC4)c(S(N)(=O)=O)c3-c3nn[nH]n3)cc(F)cc2[nH]1
• InChI: InChI=1S/C18H19FN10O4S2/c19-8-5-11(15-12(6-8)23-18(20)24-15)10-1-2-13(35(32,33)27-9-3-4-22-7-9)16(34(21,30)31)14(10)17-25-28-29-26-17/h1-2,5-6,9,22,27H,3-4,7H2,(H3,20,23,24)(H2,21,30,31)(H,25,26,28,29)/t9-/m1/s1
• InChIKey: PDXARPUHKHFKLG-SECBINFHSA-N
• XLogP: -0.58
• TPSA: 227.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.55
LogP ≤ 5	-0.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-6-fluoro-1H-benzimidazol-4-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

The IUPAC name of 4-(2-amino-6-fluoro-1H-benzimidazol-4-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (CID 135311336) is 4-(2-amino-6-fluoro-1H-benzimidazol-4-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

What is the SMILES notation for 4-(2-amino-6-fluoro-1H-benzimidazol-4-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

The canonical SMILES for 4-(2-amino-6-fluoro-1H-benzimidazol-4-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is Nc1nc2c(-c3ccc(S(=O)(=O)N[C@@H]4CCNC4)c(S(N)(=O)=O)c3-c3nn[nH]n3)cc(F)cc2[nH]1.

What is the InChIKey of 4-(2-amino-6-fluoro-1H-benzimidazol-4-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

The InChIKey is PDXARPUHKHFKLG-SECBINFHSA-N. The full InChI is InChI=1S/C18H19FN10O4S2/c19-8-5-11(15-12(6-8)23-18(20)24-15)10-1-2-13(35(32,33)27-9-3-4-22-7-9)16(34(21,30)31)14(10)17-25-28-29-26-17/h1-2,5-6,9,22,27H,3-4,7H2,(H3,20,23,24)(H2,21,30,31)(H,25,26,28,29)/t9-/m1/s1.

What are the key properties of 4-(2-amino-6-fluoro-1H-benzimidazol-4-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

4-(2-amino-6-fluoro-1H-benzimidazol-4-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 522.55 g/mol, XLogP of -0.58, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-amino-6-fluoro-1H-benzimidazol-4-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 135311336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).