N-[5-[3-[2-[4-[diphenyl(phosphoroso)methoxy]phenyl]ethylamino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]propane-2-sulfonamide

C40H43N2O7PS — CID 57220652

IUPACN-[5-[3-[2-[4-[diphenyl(phosphoroso)methoxy]phenyl]ethylamino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)Nc1cc(OCC(O)CNCCc2ccc(OC(P=O)(c3ccccc3)c3ccccc3)cc2)ccc1OCc1ccccc1
InChIInChI=1S/C40H43N2O7PS/c1-30(2)51(45,46)42-38-26-37(22-23-39(38)48-28-32-12-6-3-7-13-32)47-29-35(43)27-41-25-24-31-18-20-36(21-19-31)49-40(50-44,33-14-8-4-9-15-33)34-16-10-5-11-17-34/h3-23,26,30,35,41-43H,24-25,27-29H2,1-2H3
InChIKeyWAQXUWFDBSRURC-UHFFFAOYSA-N
MW726.83 g/mol
LogP7.56
Rot. Bonds19

About N-[5-[3-[2-[4-[diphenyl(phosphoroso)methoxy]phenyl]ethylamino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]propane-2-sulfonamide

N-[5-[3-[2-[4-[diphenyl(phosphoroso)methoxy]phenyl]ethylamino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]propane-2-sulfonamide (PubChem CID 57220652) has the molecular formula C40H43N2O7PS and a molecular weight of 726.83 g/mol. Its IUPAC name is N-[5-[3-[2-[4-[diphenyl(phosphoroso)methoxy]phenyl]ethylamino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[5-[3-[2-[4-[diphenyl(phosphoroso)methoxy]phenyl]ethylamino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]propane-2-sulfonamide
PubChem CID57220652
Molecular FormulaC40H43N2O7PS
Molecular Weight726.83 g/mol
Exact Mass726.25
IUPAC NameN-[5-[3-[2-[4-[diphenyl(phosphoroso)methoxy]phenyl]ethylamino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)Nc1cc(OCC(O)CNCCc2ccc(OC(P=O)(c3ccccc3)c3ccccc3)cc2)ccc1OCc1ccccc1
InChIInChI=1S/C40H43N2O7PS/c1-30(2)51(45,46)42-38-26-37(22-23-39(38)48-28-32-12-6-3-7-13-32)47-29-35(43)27-41-25-24-31-18-20-36(21-19-31)49-40(50-44,33-14-8-4-9-15-33)34-16-10-5-11-17-34/h3-23,26,30,35,41-43H,24-25,27-29H2,1-2H3
InChIKeyWAQXUWFDBSRURC-UHFFFAOYSA-N
XLogP7.56
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.83
LogP ≤ 57.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[5-[3-[2-[4-[diphenyl(phosphoroso)methoxy]phenyl]ethylamino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]propane-2-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-[(2S)-3-[2-[4-[diphenyl(phosphoroso)methoxy]phenyl]ethylamino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]benzenesulfonamide
CID 67702293
1-[2-[4-[diphenyl(phosphoroso)methoxy]phenyl]ethylamino]-3-(4-phenylmethoxyphenoxy)propan-2-ol
CID 67702307
(2R)-1-[4-[(2R)-2-hydroxy-3-(2-phenylethylamino)propoxy]phenoxy]-3-(2-phenylethylamino)propan-2-ol
CID 41066855
N-[5-[(2S)-2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)propoxy]-2-phenylmethoxyphenyl]methanesulfonamide
CID 11386674
4-[4-[[(2S)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]cyclohexyl]benzoic acid
CID 11444477
N-[2,5-bis(phenylmethoxy)phenyl]methanesulfonamide
CID 70516197
N-[4-[2-[[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]amino]ethyl]phenyl]naphthalene-2-sulfonamide
CID 19384980
(2R)-1-(3-ethylphenoxy)-3-(2-phenylethylamino)propan-2-ol
CID 2114693
[4-[(2S)-2-[[(2R)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]propyl]phenyl]-(phenoxymethyl)phosphinic acid
CID 67683595
N-[5-[(2R)-3-(2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-7-ylmethylamino)-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide
CID 66648411
4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol
CID 12541329
N-[4-[(2S)-2-hydroxy-3-[2-(4-hydroxyphenyl)ethylamino]propoxy]phenyl]methanesulfonamide
CID 25107693

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[2-[4-[diphenyl(phosphoroso)methoxy]phenyl]ethylamino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]propane-2-sulfonamide?
The IUPAC name of N-[5-[3-[2-[4-[diphenyl(phosphoroso)methoxy]phenyl]ethylamino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]propane-2-sulfonamide (CID 57220652) is N-[5-[3-[2-[4-[diphenyl(phosphoroso)methoxy]phenyl]ethylamino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]propane-2-sulfonamide.
What is the SMILES notation for N-[5-[3-[2-[4-[diphenyl(phosphoroso)methoxy]phenyl]ethylamino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]propane-2-sulfonamide?
The canonical SMILES for N-[5-[3-[2-[4-[diphenyl(phosphoroso)methoxy]phenyl]ethylamino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]propane-2-sulfonamide is CC(C)S(=O)(=O)Nc1cc(OCC(O)CNCCc2ccc(OC(P=O)(c3ccccc3)c3ccccc3)cc2)ccc1OCc1ccccc1.
What is the InChIKey of N-[5-[3-[2-[4-[diphenyl(phosphoroso)methoxy]phenyl]ethylamino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]propane-2-sulfonamide?
The InChIKey is WAQXUWFDBSRURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43N2O7PS/c1-30(2)51(45,46)42-38-26-37(22-23-39(38)48-28-32-12-6-3-7-13-32)47-29-35(43)27-41-25-24-31-18-20-36(21-19-31)49-40(50-44,33-14-8-4-9-15-33)34-16-10-5-11-17-34/h3-23,26,30,35,41-43H,24-25,27-29H2,1-2H3.
What are the key properties of N-[5-[3-[2-[4-[diphenyl(phosphoroso)methoxy]phenyl]ethylamino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]propane-2-sulfonamide?
N-[5-[3-[2-[4-[diphenyl(phosphoroso)methoxy]phenyl]ethylamino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]propane-2-sulfonamide has a molecular weight of 726.83 g/mol, XLogP of 7.56, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[2-[4-[diphenyl(phosphoroso)methoxy]phenyl]ethylamino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]propane-2-sulfonamide is sourced from PubChem (CID 57220652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).