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

C20H37N4O7PS — CID 158781982

IUPAC[[4-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]phenyl]sulfonylamino]methylphosphonic acid
SMILESC[C@H](O)CN1CCN(Cc2ccc(S(=O)(=O)NCP(=O)(O)O)cc2)CCN(C[C@H](C)O)CC1
InChIInChI=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)/t17-,18-/m0/s1
InChIKeyOTFXOWDAMXUFFR-ROUUACIJSA-N
MW508.58 g/mol
LogP-0.72
Rot. Bonds10

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

[[4-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]phenyl]sulfonylamino]methylphosphonic acid (PubChem CID 158781982) has the molecular formula C20H37N4O7PS and a molecular weight of 508.58 g/mol. Its IUPAC name is [[4-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]phenyl]sulfonylamino]methylphosphonic acid.

Molecular Properties

Compound Name[[4-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]phenyl]sulfonylamino]methylphosphonic acid
PubChem CID158781982
Molecular FormulaC20H37N4O7PS
Molecular Weight508.58 g/mol
Exact Mass508.21
IUPAC Name[[4-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]phenyl]sulfonylamino]methylphosphonic acid
SMILESC[C@H](O)CN1CCN(Cc2ccc(S(=O)(=O)NCP(=O)(O)O)cc2)CCN(C[C@H](C)O)CC1
InChIInChI=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)/t17-,18-/m0/s1
InChIKeyOTFXOWDAMXUFFR-ROUUACIJSA-N
XLogP-0.72
TPSA153.88 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 5-0.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[[4-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]phenyl]sulfonylamino]methyl-hydroxyphosphinate
CID 163849627
(2S)-1-[4-[[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-7-[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]propan-2-ol
CID 159707663
N-(2-hydroxy-3-morpholin-4-ylpropyl)-4-(2-methylpropyl)benzenesulfonamide
CID 78874200
4-[2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 95750555
(2S)-1-[4-[(2S)-2-hydroxypropyl]-7-[(4-methoxyphenyl)methyl]-1,4,7-triazonan-1-yl]propan-2-olate;iron(4+);hydrate
CID 153461661
4-(bromomethyl)-N-[(2S)-2-hydroxypropyl]benzenesulfonamide
CID 107858958
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-methylbenzenesulfonamide
CID 1006322
4-chloro-N-(2-methyl-3-morpholin-4-ylpropyl)benzenesulfonamide
CID 110440458
N-(2-hydroxypropyl)-4-propylbenzenesulfonamide
CID 3391675
4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-N-(2-methylpropyl)benzenesulfonamide
CID 126202811
N-[4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylsulfamoyl]phenyl]acetamide
CID 26531816
4-chloro-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide
CID 18096857

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]methylphosphonic acid?
The IUPAC name of [[4-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]phenyl]sulfonylamino]methylphosphonic acid (CID 158781982) is [[4-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]phenyl]sulfonylamino]methylphosphonic acid.
What is the SMILES notation for [[4-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]phenyl]sulfonylamino]methylphosphonic acid?
The canonical SMILES for [[4-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]phenyl]sulfonylamino]methylphosphonic acid 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]methylphosphonic acid?
The InChIKey is OTFXOWDAMXUFFR-ROUUACIJSA-N. 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)/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]methylphosphonic acid?
[[4-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]phenyl]sulfonylamino]methylphosphonic acid has a molecular weight of 508.58 g/mol, XLogP of -0.72, 10 rotatable bonds, 5 hydrogen bond donors, and 8 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]methylphosphonic acid is sourced from PubChem (CID 158781982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).