N-[4-[2-[[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]amino]ethyl]phenyl]naphthalene-2-sulfonamide

C34H34N2O5S — CID 19384980

IUPACN-[4-[2-[[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]amino]ethyl]phenyl]naphthalene-2-sulfonamide
SMILESO=S(=O)(Nc1ccc(CCNCC(O)COc2ccccc2OCc2ccccc2)cc1)c1ccc2ccccc2c1
InChIInChI=1S/C34H34N2O5S/c37-31(25-41-34-13-7-6-12-33(34)40-24-27-8-2-1-3-9-27)23-35-21-20-26-14-17-30(18-15-26)36-42(38,39)32-19-16-28-10-4-5-11-29(28)22-32/h1-19,22,31,35-37H,20-21,23-25H2
InChIKeyUCWMYACVTZHIPM-UHFFFAOYSA-N
MW582.72 g/mol
LogP5.79
Rot. Bonds14

About N-[4-[2-[[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]amino]ethyl]phenyl]naphthalene-2-sulfonamide

N-[4-[2-[[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]amino]ethyl]phenyl]naphthalene-2-sulfonamide (PubChem CID 19384980) has the molecular formula C34H34N2O5S and a molecular weight of 582.72 g/mol. Its IUPAC name is N-[4-[2-[[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]amino]ethyl]phenyl]naphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[2-[[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]amino]ethyl]phenyl]naphthalene-2-sulfonamide
PubChem CID19384980
Molecular FormulaC34H34N2O5S
Molecular Weight582.72 g/mol
Exact Mass582.22
IUPAC NameN-[4-[2-[[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]amino]ethyl]phenyl]naphthalene-2-sulfonamide
SMILESO=S(=O)(Nc1ccc(CCNCC(O)COc2ccccc2OCc2ccccc2)cc1)c1ccc2ccccc2c1
InChIInChI=1S/C34H34N2O5S/c37-31(25-41-34-13-7-6-12-33(34)40-24-27-8-2-1-3-9-27)23-35-21-20-26-14-17-30(18-15-26)36-42(38,39)32-19-16-28-10-4-5-11-29(28)22-32/h1-19,22,31,35-37H,20-21,23-25H2
InChIKeyUCWMYACVTZHIPM-UHFFFAOYSA-N
XLogP5.79
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.72
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[5-[(2S)-3-[2-[4-[diphenyl(phosphoroso)methoxy]phenyl]ethylamino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]benzenesulfonamide
CID 67702293
4-tert-butyl-N-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]benzenesulfonamide
CID 59879605
N-[4-[2-[[3-(4-amino-3-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]phenyl]quinoline-3-sulfonamide
CID 19384992
4-tert-butyl-N-[4-[2-[[(2S)-2-hydroxy-3-pyridin-3-yloxypropyl]amino]ethyl]phenyl]benzenesulfonamide
CID 59879609
(2R)-1-[4-[(2R)-2-hydroxy-3-(2-phenylethylamino)propoxy]phenoxy]-3-(2-phenylethylamino)propan-2-ol
CID 41066855
N-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]quinoline-8-sulfonamide
CID 19385017
2-[4-(naphthalen-2-ylsulfonylamino)phenyl]acetic acid
CID 2412067
2-[[4-[[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]sulfamoyl]phenyl]carbamoyl]pentanoic acid
CID 19385003
N-[4-[(2S)-2-hydroxy-3-[2-(4-hydroxyphenyl)ethylamino]propoxy]phenyl]methanesulfonamide
CID 25107693
N-[5-[3-[2-[4-[diphenyl(phosphoroso)methoxy]phenyl]ethylamino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]propane-2-sulfonamide
CID 57220652
4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol
CID 12541329

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]amino]ethyl]phenyl]naphthalene-2-sulfonamide?
The IUPAC name of N-[4-[2-[[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]amino]ethyl]phenyl]naphthalene-2-sulfonamide (CID 19384980) is N-[4-[2-[[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]amino]ethyl]phenyl]naphthalene-2-sulfonamide.
What is the SMILES notation for N-[4-[2-[[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]amino]ethyl]phenyl]naphthalene-2-sulfonamide?
The canonical SMILES for N-[4-[2-[[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]amino]ethyl]phenyl]naphthalene-2-sulfonamide is O=S(=O)(Nc1ccc(CCNCC(O)COc2ccccc2OCc2ccccc2)cc1)c1ccc2ccccc2c1.
What is the InChIKey of N-[4-[2-[[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]amino]ethyl]phenyl]naphthalene-2-sulfonamide?
The InChIKey is UCWMYACVTZHIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2O5S/c37-31(25-41-34-13-7-6-12-33(34)40-24-27-8-2-1-3-9-27)23-35-21-20-26-14-17-30(18-15-26)36-42(38,39)32-19-16-28-10-4-5-11-29(28)22-32/h1-19,22,31,35-37H,20-21,23-25H2.
What are the key properties of N-[4-[2-[[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]amino]ethyl]phenyl]naphthalene-2-sulfonamide?
N-[4-[2-[[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]amino]ethyl]phenyl]naphthalene-2-sulfonamide has a molecular weight of 582.72 g/mol, XLogP of 5.79, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]amino]ethyl]phenyl]naphthalene-2-sulfonamide is sourced from PubChem (CID 19384980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).