4-(6-amino-3-pyridinyl)-1-N-[(3-aminopyrrolidin-3-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

C17H22N10O4S2 — CID 135310764

About 4-(6-amino-3-pyridinyl)-1-N-[(3-aminopyrrolidin-3-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

4-(6-amino-3-pyridinyl)-1-N-[(3-aminopyrrolidin-3-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 135310764) has the molecular formula C17H22N10O4S2 and a molecular weight of 494.56 g/mol. Its IUPAC name is 4-(6-amino-3-pyridinyl)-1-N-[(3-aminopyrrolidin-3-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

• Compound Name: 4-(6-amino-3-pyridinyl)-1-N-[(3-aminopyrrolidin-3-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
• PubChem CID: 135310764
• Molecular Formula: C17H22N10O4S2
• Molecular Weight: 494.56 g/mol
• Exact Mass: 494.13
• IUPAC Name: 4-(6-amino-3-pyridinyl)-1-N-[(3-aminopyrrolidin-3-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
• SMILES: Nc1ccc(-c2ccc(S(=O)(=O)NCC3(N)CCNC3)c(S(N)(=O)=O)c2-c2nn[nH]n2)cn1
• InChI: InChI=1S/C17H22N10O4S2/c18-13-4-1-10(7-22-13)11-2-3-12(33(30,31)23-9-17(19)5-6-21-8-17)15(32(20,28)29)14(11)16-24-26-27-25-16/h1-4,7,21,23H,5-6,8-9,19H2,(H2,18,22)(H2,20,28,29)(H,24,25,26,27)
• InChIKey: YRYJPVHXXMDXMA-UHFFFAOYSA-N
• XLogP: -1.87
• TPSA: 237.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	494.56
LogP ≤ 5	-1.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-3-pyridinyl)-1-N-[(3-aminopyrrolidin-3-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

The IUPAC name of 4-(6-amino-3-pyridinyl)-1-N-[(3-aminopyrrolidin-3-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (CID 135310764) is 4-(6-amino-3-pyridinyl)-1-N-[(3-aminopyrrolidin-3-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

What is the SMILES notation for 4-(6-amino-3-pyridinyl)-1-N-[(3-aminopyrrolidin-3-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

The canonical SMILES for 4-(6-amino-3-pyridinyl)-1-N-[(3-aminopyrrolidin-3-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is Nc1ccc(-c2ccc(S(=O)(=O)NCC3(N)CCNC3)c(S(N)(=O)=O)c2-c2nn[nH]n2)cn1.

What is the InChIKey of 4-(6-amino-3-pyridinyl)-1-N-[(3-aminopyrrolidin-3-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

The InChIKey is YRYJPVHXXMDXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N10O4S2/c18-13-4-1-10(7-22-13)11-2-3-12(33(30,31)23-9-17(19)5-6-21-8-17)15(32(20,28)29)14(11)16-24-26-27-25-16/h1-4,7,21,23H,5-6,8-9,19H2,(H2,18,22)(H2,20,28,29)(H,24,25,26,27).

What are the key properties of 4-(6-amino-3-pyridinyl)-1-N-[(3-aminopyrrolidin-3-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

4-(6-amino-3-pyridinyl)-1-N-[(3-aminopyrrolidin-3-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 494.56 g/mol, XLogP of -1.87, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-amino-3-pyridinyl)-1-N-[(3-aminopyrrolidin-3-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 135310764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).