1-N-[(2S)-1-amino-3-hydroxypropan-2-yl]-4-(6-amino-2-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide

C16H20N8O5S2 — CID 158764818

About 1-N-[(2S)-1-amino-3-hydroxypropan-2-yl]-4-(6-amino-2-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide

1-N-[(2S)-1-amino-3-hydroxypropan-2-yl]-4-(6-amino-2-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 158764818) has the molecular formula C16H20N8O5S2 and a molecular weight of 468.52 g/mol. Its IUPAC name is 1-N-[(2S)-1-amino-3-hydroxypropan-2-yl]-4-(6-amino-2-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

• Compound Name: 1-N-[(2S)-1-amino-3-hydroxypropan-2-yl]-4-(6-amino-2-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide
• PubChem CID: 158764818
• Molecular Formula: C16H20N8O5S2
• Molecular Weight: 468.52 g/mol
• Exact Mass: 468.10
• IUPAC Name: 1-N-[(2S)-1-amino-3-hydroxypropan-2-yl]-4-(6-amino-2-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide
• SMILES: NC[C@@H](CO)NS(=O)(=O)c1ccc(-c2cccc(N)n2)c(C2=NCN=N2)c1S(N)(=O)=O
• InChI: InChI=1S/C16H20N8O5S2/c17-6-9(7-25)24-31(28,29)12-5-4-10(11-2-1-3-13(18)22-11)14(15(12)30(19,26)27)16-20-8-21-23-16/h1-5,9,24-25H,6-8,17H2,(H2,18,22)(H2,19,26,27)/t9-/m0/s1
• InChIKey: IPCWNHQVCMXVQO-VIFPVBQESA-N
• XLogP: -1.25
• TPSA: 228.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.52
LogP ≤ 5	-1.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 1-N-[(2S)-1-amino-3-hydroxypropan-2-yl]-4-(6-amino-2-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide (CID 158764818) is 1-N-[(2S)-1-amino-3-hydroxypropan-2-yl]-4-(6-amino-2-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide.

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

The canonical SMILES for 1-N-[(2S)-1-amino-3-hydroxypropan-2-yl]-4-(6-amino-2-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide is NC[C@@H](CO)NS(=O)(=O)c1ccc(-c2cccc(N)n2)c(C2=NCN=N2)c1S(N)(=O)=O.

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

The InChIKey is IPCWNHQVCMXVQO-VIFPVBQESA-N. The full InChI is InChI=1S/C16H20N8O5S2/c17-6-9(7-25)24-31(28,29)12-5-4-10(11-2-1-3-13(18)22-11)14(15(12)30(19,26)27)16-20-8-21-23-16/h1-5,9,24-25H,6-8,17H2,(H2,18,22)(H2,19,26,27)/t9-/m0/s1.

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

1-N-[(2S)-1-amino-3-hydroxypropan-2-yl]-4-(6-amino-2-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 468.52 g/mol, XLogP of -1.25, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S)-1-amino-3-hydroxypropan-2-yl]-4-(6-amino-2-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 158764818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).