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

C19H22N10O5S2 — CID 135310673

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

4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(3R,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 135310673) has the molecular formula C19H22N10O5S2 and a molecular weight of 534.58 g/mol. Its IUPAC name is 4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(3R,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

• Compound Name: 4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(3R,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
• PubChem CID: 135310673
• Molecular Formula: C19H22N10O5S2
• Molecular Weight: 534.58 g/mol
• Exact Mass: 534.12
• IUPAC Name: 4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(3R,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
• SMILES: Nc1nc2c(-c3ccc(S(=O)(=O)N[C@H]4CN[C@@H](CO)C4)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2[nH]1
• InChI: InChI=1S/C19H22N10O5S2/c20-19-23-13-3-1-2-12(16(13)24-19)11-4-5-14(36(33,34)27-9-6-10(8-30)22-7-9)17(35(21,31)32)15(11)18-25-28-29-26-18/h1-5,9-10,22,27,30H,6-8H2,(H3,20,23,24)(H2,21,31,32)(H,25,26,28,29)/t9-,10-/m1/s1
• InChIKey: JMGDTOZRWTXGIB-NXEZZACHSA-N
• XLogP: -1.36
• TPSA: 247.75 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	534.58
LogP ≤ 5	-1.36
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(3R,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (CID 135310673) is 4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(3R,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

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

The canonical SMILES for 4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(3R,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is Nc1nc2c(-c3ccc(S(=O)(=O)N[C@H]4CN[C@@H](CO)C4)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2[nH]1.

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

The InChIKey is JMGDTOZRWTXGIB-NXEZZACHSA-N. The full InChI is InChI=1S/C19H22N10O5S2/c20-19-23-13-3-1-2-12(16(13)24-19)11-4-5-14(36(33,34)27-9-6-10(8-30)22-7-9)17(35(21,31)32)15(11)18-25-28-29-26-18/h1-5,9-10,22,27,30H,6-8H2,(H3,20,23,24)(H2,21,31,32)(H,25,26,28,29)/t9-,10-/m1/s1.

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

4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(3R,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 534.58 g/mol, XLogP of -1.36, 7 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(3R,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 135310673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).