1-N-(3-amino-2-hydroxypropyl)-4-[4-(3-hydroxypropyl)piperazin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

C17H29N9O6S2 — CID 137437540

About 1-N-(3-amino-2-hydroxypropyl)-4-[4-(3-hydroxypropyl)piperazin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

1-N-(3-amino-2-hydroxypropyl)-4-[4-(3-hydroxypropyl)piperazin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 137437540) has the molecular formula C17H29N9O6S2 and a molecular weight of 519.61 g/mol. Its IUPAC name is 1-N-(3-amino-2-hydroxypropyl)-4-[4-(3-hydroxypropyl)piperazin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

• Compound Name: 1-N-(3-amino-2-hydroxypropyl)-4-[4-(3-hydroxypropyl)piperazin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
• PubChem CID: 137437540
• Molecular Formula: C17H29N9O6S2
• Molecular Weight: 519.61 g/mol
• Exact Mass: 519.17
• IUPAC Name: 1-N-(3-amino-2-hydroxypropyl)-4-[4-(3-hydroxypropyl)piperazin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
• SMILES: NCC(O)CNS(=O)(=O)c1ccc(N2CCN(CCCO)CC2)c(-c2nn[nH]n2)c1S(N)(=O)=O
• InChI: InChI=1S/C17H29N9O6S2/c18-10-12(28)11-20-34(31,32)14-3-2-13(26-7-5-25(6-8-26)4-1-9-27)15(16(14)33(19,29)30)17-21-23-24-22-17/h2-3,12,20,27-28H,1,4-11,18H2,(H2,19,29,30)(H,21,22,23,24)
• InChIKey: FXSUPFOIBVCGEL-UHFFFAOYSA-N
• XLogP: -3.38
• TPSA: 233.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	519.61
LogP ≤ 5	-3.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 1-N-(3-amino-2-hydroxypropyl)-4-[4-(3-hydroxypropyl)piperazin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (CID 137437540) is 1-N-(3-amino-2-hydroxypropyl)-4-[4-(3-hydroxypropyl)piperazin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

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

The canonical SMILES for 1-N-(3-amino-2-hydroxypropyl)-4-[4-(3-hydroxypropyl)piperazin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is NCC(O)CNS(=O)(=O)c1ccc(N2CCN(CCCO)CC2)c(-c2nn[nH]n2)c1S(N)(=O)=O.

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

The InChIKey is FXSUPFOIBVCGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N9O6S2/c18-10-12(28)11-20-34(31,32)14-3-2-13(26-7-5-25(6-8-26)4-1-9-27)15(16(14)33(19,29)30)17-21-23-24-22-17/h2-3,12,20,27-28H,1,4-11,18H2,(H2,19,29,30)(H,21,22,23,24).

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

1-N-(3-amino-2-hydroxypropyl)-4-[4-(3-hydroxypropyl)piperazin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 519.61 g/mol, XLogP of -3.38, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-(3-amino-2-hydroxypropyl)-4-[4-(3-hydroxypropyl)piperazin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 137437540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).