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

C43H41N2O7PS — CID 67702293

IUPACN-[5-[(2S)-3-[2-[4-[diphenyl(phosphoroso)methoxy]phenyl]ethylamino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]benzenesulfonamide
SMILESO=PC(Oc1ccc(CCNC[C@H](O)COc2ccc(OCc3ccccc3)c(NS(=O)(=O)c3ccccc3)c2)cc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H41N2O7PS/c46-37(30-44-28-27-33-21-23-38(24-22-33)52-43(53-47,35-15-7-2-8-16-35)36-17-9-3-10-18-36)32-50-39-25-26-42(51-31-34-13-5-1-6-14-34)41(29-39)45-54(48,49)40-19-11-4-12-20-40/h1-26,29,37,44-46H,27-28,30-32H2/t37-/m0/s1
InChIKeyNAWSYAQQPVXAJS-QNGWXLTQSA-N
MW760.85 g/mol
LogP8.21
Rot. Bonds19

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

N-[5-[(2S)-3-[2-[4-[diphenyl(phosphoroso)methoxy]phenyl]ethylamino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]benzenesulfonamide (PubChem CID 67702293) has the molecular formula C43H41N2O7PS and a molecular weight of 760.85 g/mol. Its IUPAC name is N-[5-[(2S)-3-[2-[4-[diphenyl(phosphoroso)methoxy]phenyl]ethylamino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[5-[(2S)-3-[2-[4-[diphenyl(phosphoroso)methoxy]phenyl]ethylamino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]benzenesulfonamide
PubChem CID67702293
Molecular FormulaC43H41N2O7PS
Molecular Weight760.85 g/mol
Exact Mass760.24
IUPAC NameN-[5-[(2S)-3-[2-[4-[diphenyl(phosphoroso)methoxy]phenyl]ethylamino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]benzenesulfonamide
SMILESO=PC(Oc1ccc(CCNC[C@H](O)COc2ccc(OCc3ccccc3)c(NS(=O)(=O)c3ccccc3)c2)cc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H41N2O7PS/c46-37(30-44-28-27-33-21-23-38(24-22-33)52-43(53-47,35-15-7-2-8-16-35)36-17-9-3-10-18-36)32-50-39-25-26-42(51-31-34-13-5-1-6-14-34)41(29-39)45-54(48,49)40-19-11-4-12-20-40/h1-26,29,37,44-46H,27-28,30-32H2/t37-/m0/s1
InChIKeyNAWSYAQQPVXAJS-QNGWXLTQSA-N
XLogP8.21
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.85
LogP ≤ 58.21
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'}

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Related Compounds

N-[5-[3-[2-[4-[diphenyl(phosphoroso)methoxy]phenyl]ethylamino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]propane-2-sulfonamide
CID 57220652
1-[2-[4-[diphenyl(phosphoroso)methoxy]phenyl]ethylamino]-3-(4-phenylmethoxyphenoxy)propan-2-ol
CID 67702307
N-[4-[2-[[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]amino]ethyl]phenyl]naphthalene-2-sulfonamide
CID 19384980
(2R)-1-[4-[(2R)-2-hydroxy-3-(2-phenylethylamino)propoxy]phenoxy]-3-(2-phenylethylamino)propan-2-ol
CID 41066855
N-[5-[(2S)-3-[3,3-bis(4-hydroxyphenyl)propylamino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide
CID 91136445
N-[5-[(2S)-2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)propoxy]-2-phenylmethoxyphenyl]methanesulfonamide
CID 11386674
4-tert-butyl-N-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]benzenesulfonamide
CID 59879605
4-[4-[[(2S)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]cyclohexyl]benzoic acid
CID 11444477
4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol
CID 12541329
N-[2,5-bis(phenylmethoxy)phenyl]methanesulfonamide
CID 70516197
N-[5-[(2R)-3-(2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-7-ylmethylamino)-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide
CID 66648411
(2R)-1-(3-ethylphenoxy)-3-(2-phenylethylamino)propan-2-ol
CID 2114693

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2S)-3-[2-[4-[diphenyl(phosphoroso)methoxy]phenyl]ethylamino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]benzenesulfonamide?
The IUPAC name of N-[5-[(2S)-3-[2-[4-[diphenyl(phosphoroso)methoxy]phenyl]ethylamino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]benzenesulfonamide (CID 67702293) is N-[5-[(2S)-3-[2-[4-[diphenyl(phosphoroso)methoxy]phenyl]ethylamino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]benzenesulfonamide.
What is the SMILES notation for N-[5-[(2S)-3-[2-[4-[diphenyl(phosphoroso)methoxy]phenyl]ethylamino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]benzenesulfonamide?
The canonical SMILES for N-[5-[(2S)-3-[2-[4-[diphenyl(phosphoroso)methoxy]phenyl]ethylamino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]benzenesulfonamide is O=PC(Oc1ccc(CCNC[C@H](O)COc2ccc(OCc3ccccc3)c(NS(=O)(=O)c3ccccc3)c2)cc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[5-[(2S)-3-[2-[4-[diphenyl(phosphoroso)methoxy]phenyl]ethylamino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]benzenesulfonamide?
The InChIKey is NAWSYAQQPVXAJS-QNGWXLTQSA-N. The full InChI is InChI=1S/C43H41N2O7PS/c46-37(30-44-28-27-33-21-23-38(24-22-33)52-43(53-47,35-15-7-2-8-16-35)36-17-9-3-10-18-36)32-50-39-25-26-42(51-31-34-13-5-1-6-14-34)41(29-39)45-54(48,49)40-19-11-4-12-20-40/h1-26,29,37,44-46H,27-28,30-32H2/t37-/m0/s1.
What are the key properties of N-[5-[(2S)-3-[2-[4-[diphenyl(phosphoroso)methoxy]phenyl]ethylamino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]benzenesulfonamide?
N-[5-[(2S)-3-[2-[4-[diphenyl(phosphoroso)methoxy]phenyl]ethylamino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]benzenesulfonamide has a molecular weight of 760.85 g/mol, XLogP of 8.21, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2S)-3-[2-[4-[diphenyl(phosphoroso)methoxy]phenyl]ethylamino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]benzenesulfonamide is sourced from PubChem (CID 67702293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).