[[3-[3-[7-[[(2S)-2-(3-fluoro-4-hydroxyphenyl)-2-hydroxyethyl]amino]heptoxy]propyl]phenyl]sulfonylamino] formate

C25H35FN2O7S — CID 69322443

IUPAC[[3-[3-[7-[[(2S)-2-(3-fluoro-4-hydroxyphenyl)-2-hydroxyethyl]amino]heptoxy]propyl]phenyl]sulfonylamino] formate
SMILESO=CONS(=O)(=O)c1cccc(CCCOCCCCCCCNC[C@@H](O)c2ccc(O)c(F)c2)c1
InChIInChI=1S/C25H35FN2O7S/c26-23-17-21(11-12-24(23)30)25(31)18-27-13-4-2-1-3-5-14-34-15-7-9-20-8-6-10-22(16-20)36(32,33)28-35-19-29/h6,8,10-12,16-17,19,25,27-28,30-31H,1-5,7,9,13-15,18H2/t25-/m1/s1
InChIKeyKGKUELLVTARFAG-RUZDIDTESA-N
MW526.63 g/mol
LogP3.12
Rot. Bonds19

About [[3-[3-[7-[[(2S)-2-(3-fluoro-4-hydroxyphenyl)-2-hydroxyethyl]amino]heptoxy]propyl]phenyl]sulfonylamino] formate

[[3-[3-[7-[[(2S)-2-(3-fluoro-4-hydroxyphenyl)-2-hydroxyethyl]amino]heptoxy]propyl]phenyl]sulfonylamino] formate (PubChem CID 69322443) has the molecular formula C25H35FN2O7S and a molecular weight of 526.63 g/mol. Its IUPAC name is [[3-[3-[7-[[(2S)-2-(3-fluoro-4-hydroxyphenyl)-2-hydroxyethyl]amino]heptoxy]propyl]phenyl]sulfonylamino] formate.

Molecular Properties

Compound Name[[3-[3-[7-[[(2S)-2-(3-fluoro-4-hydroxyphenyl)-2-hydroxyethyl]amino]heptoxy]propyl]phenyl]sulfonylamino] formate
PubChem CID69322443
Molecular FormulaC25H35FN2O7S
Molecular Weight526.63 g/mol
Exact Mass526.21
IUPAC Name[[3-[3-[7-[[(2S)-2-(3-fluoro-4-hydroxyphenyl)-2-hydroxyethyl]amino]heptoxy]propyl]phenyl]sulfonylamino] formate
SMILESO=CONS(=O)(=O)c1cccc(CCCOCCCCCCCNC[C@@H](O)c2ccc(O)c(F)c2)c1
InChIInChI=1S/C25H35FN2O7S/c26-23-17-21(11-12-24(23)30)25(31)18-27-13-4-2-1-3-5-14-34-15-7-9-20-8-6-10-22(16-20)36(32,33)28-35-19-29/h6,8,10-12,16-17,19,25,27-28,30-31H,1-5,7,9,13-15,18H2/t25-/m1/s1
InChIKeyKGKUELLVTARFAG-RUZDIDTESA-N
XLogP3.12
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.63
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[3-[7-[[(2R)-2-(3-fluoro-4-hydroxyphenyl)-2-hydroxyethyl]amino]heptoxy]propyl]benzenesulfonamide
CID 10050942
CID 87926552
CID 87926552
3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-methylbenzenesulfonamide
CID 42625515
3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-propan-2-ylbenzenesulfonamide
CID 42625517
3-[6-[4-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butoxy]hexyl]benzenesulfonamide
CID 69199795
acetic acid;3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-propan-2-ylbenzenesulfonamide
CID 42625516
N-[2-(2-hydroxyethoxy)ethyl]-3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]benzenesulfonamide
CID 69198435
[[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]sulfonylamino] (E)-3-phenylprop-2-enoate
CID 69220058
4-[(1R)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-fluorophenol;formic acid
CID 68862914
4-[(1R)-2-[6-[5-(3-cyclopentylsulfonylphenyl)pentoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 10482961
3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-(2-phenylpropan-2-yl)benzenesulfonamide
CID 69198760
acetic acid;3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-(4-sulfamoylphenyl)benzenesulfonamide
CID 69199066

Frequently Asked Questions

What is the IUPAC name of [[3-[3-[7-[[(2S)-2-(3-fluoro-4-hydroxyphenyl)-2-hydroxyethyl]amino]heptoxy]propyl]phenyl]sulfonylamino] formate?
The IUPAC name of [[3-[3-[7-[[(2S)-2-(3-fluoro-4-hydroxyphenyl)-2-hydroxyethyl]amino]heptoxy]propyl]phenyl]sulfonylamino] formate (CID 69322443) is [[3-[3-[7-[[(2S)-2-(3-fluoro-4-hydroxyphenyl)-2-hydroxyethyl]amino]heptoxy]propyl]phenyl]sulfonylamino] formate.
What is the SMILES notation for [[3-[3-[7-[[(2S)-2-(3-fluoro-4-hydroxyphenyl)-2-hydroxyethyl]amino]heptoxy]propyl]phenyl]sulfonylamino] formate?
The canonical SMILES for [[3-[3-[7-[[(2S)-2-(3-fluoro-4-hydroxyphenyl)-2-hydroxyethyl]amino]heptoxy]propyl]phenyl]sulfonylamino] formate is O=CONS(=O)(=O)c1cccc(CCCOCCCCCCCNC[C@@H](O)c2ccc(O)c(F)c2)c1.
What is the InChIKey of [[3-[3-[7-[[(2S)-2-(3-fluoro-4-hydroxyphenyl)-2-hydroxyethyl]amino]heptoxy]propyl]phenyl]sulfonylamino] formate?
The InChIKey is KGKUELLVTARFAG-RUZDIDTESA-N. The full InChI is InChI=1S/C25H35FN2O7S/c26-23-17-21(11-12-24(23)30)25(31)18-27-13-4-2-1-3-5-14-34-15-7-9-20-8-6-10-22(16-20)36(32,33)28-35-19-29/h6,8,10-12,16-17,19,25,27-28,30-31H,1-5,7,9,13-15,18H2/t25-/m1/s1.
What are the key properties of [[3-[3-[7-[[(2S)-2-(3-fluoro-4-hydroxyphenyl)-2-hydroxyethyl]amino]heptoxy]propyl]phenyl]sulfonylamino] formate?
[[3-[3-[7-[[(2S)-2-(3-fluoro-4-hydroxyphenyl)-2-hydroxyethyl]amino]heptoxy]propyl]phenyl]sulfonylamino] formate has a molecular weight of 526.63 g/mol, XLogP of 3.12, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[3-[7-[[(2S)-2-(3-fluoro-4-hydroxyphenyl)-2-hydroxyethyl]amino]heptoxy]propyl]phenyl]sulfonylamino] formate is sourced from PubChem (CID 69322443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).