[[4-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]phenyl]sulfonylamino]methyl-hydroxyphosphinate

C20H36N4O7PS- — CID 163849627

About [[4-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]phenyl]sulfonylamino]methyl-hydroxyphosphinate

[[4-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]phenyl]sulfonylamino]methyl-hydroxyphosphinate (PubChem CID 163849627) has the molecular formula C20H36N4O7PS- and a molecular weight of 507.57 g/mol. Its IUPAC name is [[4-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]phenyl]sulfonylamino]methyl-hydroxyphosphinate.

Molecular Properties

• Compound Name: [[4-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]phenyl]sulfonylamino]methyl-hydroxyphosphinate
• PubChem CID: 163849627
• Molecular Formula: C20H36N4O7PS-
• Molecular Weight: 507.57 g/mol
• Exact Mass: 507.20
• IUPAC Name: [[4-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]phenyl]sulfonylamino]methyl-hydroxyphosphinate
• SMILES: C[C@H](O)CN1CCN(Cc2ccc(S(=O)(=O)NCP(=O)([O-])O)cc2)CCN(C[C@H](C)O)CC1
• InChI: InChI=1S/C20H37N4O7PS/c1-17(25)13-22-7-8-23(14-18(2)26)10-12-24(11-9-22)15-19-3-5-20(6-4-19)33(30,31)21-16-32(27,28)29/h3-6,17-18,21,25-26H,7-16H2,1-2H3,(H2,27,28,29)/p-1/t17-,18-/m0/s1
• InChIKey: OTFXOWDAMXUFFR-ROUUACIJSA-M
• XLogP: -1.35
• TPSA: 156.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	-1.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[4-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]phenyl]sulfonylamino]methyl-hydroxyphosphinate?

The IUPAC name of [[4-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]phenyl]sulfonylamino]methyl-hydroxyphosphinate (CID 163849627) is [[4-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]phenyl]sulfonylamino]methyl-hydroxyphosphinate.

What is the SMILES notation for [[4-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]phenyl]sulfonylamino]methyl-hydroxyphosphinate?

The canonical SMILES for [[4-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]phenyl]sulfonylamino]methyl-hydroxyphosphinate is C[C@H](O)CN1CCN(Cc2ccc(S(=O)(=O)NCP(=O)([O-])O)cc2)CCN(C[C@H](C)O)CC1.

What is the InChIKey of [[4-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]phenyl]sulfonylamino]methyl-hydroxyphosphinate?

The InChIKey is OTFXOWDAMXUFFR-ROUUACIJSA-M. The full InChI is InChI=1S/C20H37N4O7PS/c1-17(25)13-22-7-8-23(14-18(2)26)10-12-24(11-9-22)15-19-3-5-20(6-4-19)33(30,31)21-16-32(27,28)29/h3-6,17-18,21,25-26H,7-16H2,1-2H3,(H2,27,28,29)/p-1/t17-,18-/m0/s1.

What are the key properties of [[4-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]phenyl]sulfonylamino]methyl-hydroxyphosphinate?

[[4-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]phenyl]sulfonylamino]methyl-hydroxyphosphinate has a molecular weight of 507.57 g/mol, XLogP of -1.35, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]phenyl]sulfonylamino]methyl-hydroxyphosphinate is sourced from PubChem (CID 163849627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).