3-[3-[7-[[(2R)-2-(3-fluoro-4-hydroxyphenyl)-2-hydroxyethyl]amino]heptoxy]propyl]benzenesulfonamide

C24H35FN2O5S — CID 10050942

IUPAC3-[3-[7-[[(2R)-2-(3-fluoro-4-hydroxyphenyl)-2-hydroxyethyl]amino]heptoxy]propyl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(CCCOCCCCCCCNC[C@H](O)c2ccc(O)c(F)c2)c1
InChIInChI=1S/C24H35FN2O5S/c25-22-17-20(11-12-23(22)28)24(29)18-27-13-4-2-1-3-5-14-32-15-7-9-19-8-6-10-21(16-19)33(26,30)31/h6,8,10-12,16-17,24,27-29H,1-5,7,9,13-15,18H2,(H2,26,30,31)/t24-/m0/s1
InChIKeyRUULXHAJSUTETN-DEOSSOPVSA-N
MW482.62 g/mol
LogP3.40
Rot. Bonds16

About 3-[3-[7-[[(2R)-2-(3-fluoro-4-hydroxyphenyl)-2-hydroxyethyl]amino]heptoxy]propyl]benzenesulfonamide

3-[3-[7-[[(2R)-2-(3-fluoro-4-hydroxyphenyl)-2-hydroxyethyl]amino]heptoxy]propyl]benzenesulfonamide (PubChem CID 10050942) has the molecular formula C24H35FN2O5S and a molecular weight of 482.62 g/mol. Its IUPAC name is 3-[3-[7-[[(2R)-2-(3-fluoro-4-hydroxyphenyl)-2-hydroxyethyl]amino]heptoxy]propyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[3-[7-[[(2R)-2-(3-fluoro-4-hydroxyphenyl)-2-hydroxyethyl]amino]heptoxy]propyl]benzenesulfonamide
PubChem CID10050942
Molecular FormulaC24H35FN2O5S
Molecular Weight482.62 g/mol
Exact Mass482.23
IUPAC Name3-[3-[7-[[(2R)-2-(3-fluoro-4-hydroxyphenyl)-2-hydroxyethyl]amino]heptoxy]propyl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(CCCOCCCCCCCNC[C@H](O)c2ccc(O)c(F)c2)c1
InChIInChI=1S/C24H35FN2O5S/c25-22-17-20(11-12-23(22)28)24(29)18-27-13-4-2-1-3-5-14-32-15-7-9-19-8-6-10-21(16-19)33(26,30)31/h6,8,10-12,16-17,24,27-29H,1-5,7,9,13-15,18H2,(H2,26,30,31)/t24-/m0/s1
InChIKeyRUULXHAJSUTETN-DEOSSOPVSA-N
XLogP3.40
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.62
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[3-[7-[[(2R)-2-(3-fluoro-4-hydroxyphenyl)-2-hydroxyethyl]amino]heptoxy]propyl]benzenesulfonamide 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

[[3-[3-[7-[[(2S)-2-(3-fluoro-4-hydroxyphenyl)-2-hydroxyethyl]amino]heptoxy]propyl]phenyl]sulfonylamino] formate
CID 69322443
3-[6-[4-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butoxy]hexyl]benzenesulfonamide
CID 69199795
CID 87926552
CID 87926552
3-[2-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]benzenesulfonamide
CID 66846313
[2-hydroxy-5-[(1R)-1-hydroxy-2-[7-[3-(3-sulfamoylphenyl)propoxy]heptylamino]ethyl]phenyl]methyl 4-phenylbenzoate
CID 69200606
3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]benzenesulfonamide;(E)-3-phenylprop-2-enoic acid
CID 42611263
[3-[3-[7-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]heptoxy]propyl]phenyl]methanesulfonamide
CID 66850294
3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-methylbenzenesulfonamide
CID 42625515
acetic acid;3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-(4-sulfamoylphenyl)benzenesulfonamide
CID 69199066
[2-hydroxy-5-[(1R)-1-hydroxy-2-[6-[4-(3-sulfamoylphenyl)butoxy]hexylamino]ethyl]phenyl]methyl 3-phenylprop-2-enoate
CID 69220055
3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-propan-2-ylbenzenesulfonamide
CID 42625517
4-[(1R)-2-[6-[5-(3-cyclopentylsulfonylphenyl)pentoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 10482961

Frequently Asked Questions

What is the IUPAC name of 3-[3-[7-[[(2R)-2-(3-fluoro-4-hydroxyphenyl)-2-hydroxyethyl]amino]heptoxy]propyl]benzenesulfonamide?
The IUPAC name of 3-[3-[7-[[(2R)-2-(3-fluoro-4-hydroxyphenyl)-2-hydroxyethyl]amino]heptoxy]propyl]benzenesulfonamide (CID 10050942) is 3-[3-[7-[[(2R)-2-(3-fluoro-4-hydroxyphenyl)-2-hydroxyethyl]amino]heptoxy]propyl]benzenesulfonamide.
What is the SMILES notation for 3-[3-[7-[[(2R)-2-(3-fluoro-4-hydroxyphenyl)-2-hydroxyethyl]amino]heptoxy]propyl]benzenesulfonamide?
The canonical SMILES for 3-[3-[7-[[(2R)-2-(3-fluoro-4-hydroxyphenyl)-2-hydroxyethyl]amino]heptoxy]propyl]benzenesulfonamide is NS(=O)(=O)c1cccc(CCCOCCCCCCCNC[C@H](O)c2ccc(O)c(F)c2)c1.
What is the InChIKey of 3-[3-[7-[[(2R)-2-(3-fluoro-4-hydroxyphenyl)-2-hydroxyethyl]amino]heptoxy]propyl]benzenesulfonamide?
The InChIKey is RUULXHAJSUTETN-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H35FN2O5S/c25-22-17-20(11-12-23(22)28)24(29)18-27-13-4-2-1-3-5-14-32-15-7-9-19-8-6-10-21(16-19)33(26,30)31/h6,8,10-12,16-17,24,27-29H,1-5,7,9,13-15,18H2,(H2,26,30,31)/t24-/m0/s1.
What are the key properties of 3-[3-[7-[[(2R)-2-(3-fluoro-4-hydroxyphenyl)-2-hydroxyethyl]amino]heptoxy]propyl]benzenesulfonamide?
3-[3-[7-[[(2R)-2-(3-fluoro-4-hydroxyphenyl)-2-hydroxyethyl]amino]heptoxy]propyl]benzenesulfonamide has a molecular weight of 482.62 g/mol, XLogP of 3.40, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[7-[[(2R)-2-(3-fluoro-4-hydroxyphenyl)-2-hydroxyethyl]amino]heptoxy]propyl]benzenesulfonamide is sourced from PubChem (CID 10050942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).