N-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]quinoline-8-sulfonamide

C26H27N3O5S — CID 19385017

IUPACN-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]quinoline-8-sulfonamide
SMILESO=S(=O)(Nc1ccc(CCNCC(O)COc2ccc(O)cc2)cc1)c1cccc2cccnc12
InChIInChI=1S/C26H27N3O5S/c30-22-10-12-24(13-11-22)34-18-23(31)17-27-16-14-19-6-8-21(9-7-19)29-35(32,33)25-5-1-3-20-4-2-15-28-26(20)25/h1-13,15,23,27,29-31H,14,16-18H2
InChIKeyODEYCORTLBITFW-UHFFFAOYSA-N
MW493.59 g/mol
LogP3.31
Rot. Bonds11

About N-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]quinoline-8-sulfonamide

N-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]quinoline-8-sulfonamide (PubChem CID 19385017) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is N-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]quinoline-8-sulfonamide
PubChem CID19385017
Molecular FormulaC26H27N3O5S
Molecular Weight493.59 g/mol
Exact Mass493.17
IUPAC NameN-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]quinoline-8-sulfonamide
SMILESO=S(=O)(Nc1ccc(CCNCC(O)COc2ccc(O)cc2)cc1)c1cccc2cccnc12
InChIInChI=1S/C26H27N3O5S/c30-22-10-12-24(13-11-22)34-18-23(31)17-27-16-14-19-6-8-21(9-7-19)29-35(32,33)25-5-1-3-20-4-2-15-28-26(20)25/h1-13,15,23,27,29-31H,14,16-18H2
InChIKeyODEYCORTLBITFW-UHFFFAOYSA-N
XLogP3.31
TPSA120.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-[[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]amino]ethyl]phenyl]quinoline-8-sulfonamide
CID 19384987
N-[4-[(2S)-2-hydroxy-3-[2-(4-hydroxyphenyl)ethylamino]propoxy]phenyl]methanesulfonamide
CID 25107693
4-tert-butyl-N-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]benzenesulfonamide
CID 59879605
4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol
CID 12541329
N-[4-[(2S)-3-[2-(3,5-dihydroxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide
CID 25107956
4-tert-butyl-N-[4-[2-[[(2S)-2-hydroxy-3-pyridin-3-yloxypropyl]amino]ethyl]phenyl]benzenesulfonamide
CID 59879609
4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol;oxalic acid
CID 12541330
2-[[4-[[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]sulfamoyl]phenyl]carbamoyl]pentanoic acid
CID 19385003
N-[4-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
CID 4259954
[4-(quinolin-8-ylsulfonylamino)phenyl] propanoate
CID 59635021
[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenoxy]methyl-phenylphosphinic acid
CID 67683432
N-[4-[2-[[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]amino]ethyl]phenyl]naphthalene-2-sulfonamide
CID 19384980

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]quinoline-8-sulfonamide (CID 19385017) is N-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]quinoline-8-sulfonamide is O=S(=O)(Nc1ccc(CCNCC(O)COc2ccc(O)cc2)cc1)c1cccc2cccnc12.
What is the InChIKey of N-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is ODEYCORTLBITFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5S/c30-22-10-12-24(13-11-22)34-18-23(31)17-27-16-14-19-6-8-21(9-7-19)29-35(32,33)25-5-1-3-20-4-2-15-28-26(20)25/h1-13,15,23,27,29-31H,14,16-18H2.
What are the key properties of N-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]quinoline-8-sulfonamide?
N-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 493.59 g/mol, XLogP of 3.31, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 19385017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).