N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]benzenesulfonamide;oxalic acid;hydrate

C20H25N3O9S — CID 118725268

IUPACN-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]benzenesulfonamide;oxalic acid;hydrate
SMILESN#Cc1ccccc1OCC(O)CNCCNS(=O)(=O)c1ccccc1.O.O=C(O)C(=O)O
InChIInChI=1S/C18H21N3O4S.C2H2O4.H2O/c19-12-15-6-4-5-9-18(15)25-14-16(22)13-20-10-11-21-26(23,24)17-7-2-1-3-8-17;3-1(4)2(5)6;/h1-9,16,20-22H,10-11,13-14H2;(H,3,4)(H,5,6);1H2
InChIKeyNJCZHXPSZVZGOF-UHFFFAOYSA-N
MW483.50 g/mol
LogP-0.80
Rot. Bonds10

About N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]benzenesulfonamide;oxalic acid;hydrate

N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]benzenesulfonamide;oxalic acid;hydrate (PubChem CID 118725268) has the molecular formula C20H25N3O9S and a molecular weight of 483.50 g/mol. Its IUPAC name is N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]benzenesulfonamide;oxalic acid;hydrate.

Molecular Properties

Compound NameN-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]benzenesulfonamide;oxalic acid;hydrate
PubChem CID118725268
Molecular FormulaC20H25N3O9S
Molecular Weight483.50 g/mol
Exact Mass483.13
IUPAC NameN-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]benzenesulfonamide;oxalic acid;hydrate
SMILESN#Cc1ccccc1OCC(O)CNCCNS(=O)(=O)c1ccccc1.O.O=C(O)C(=O)O
InChIInChI=1S/C18H21N3O4S.C2H2O4.H2O/c19-12-15-6-4-5-9-18(15)25-14-16(22)13-20-10-11-21-26(23,24)17-7-2-1-3-8-17;3-1(4)2(5)6;/h1-9,16,20-22H,10-11,13-14H2;(H,3,4)(H,5,6);1H2
InChIKeyNJCZHXPSZVZGOF-UHFFFAOYSA-N
XLogP-0.80
TPSA217.55 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 5-0.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]benzenesulfonamide;oxalic acid;hydrate 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

N-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-2-fluorobenzenesulfonamide
CID 70687348
2-[4-[3-(2-Fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]sulfonylbenzonitrile;oxalic acid
CID 16248054
1-[2-(Benzenesulfinyl)ethylamino]-3-(2-methylphenoxy)propan-2-ol;oxalic acid
CID 12439378
2-[2-Hydroxy-3-(2-phenylsulfanylethylamino)propoxy]benzonitrile;oxalic acid
CID 12439386
2-[3-(3-Ethylsulfanylpropylamino)-2-hydroxypropoxy]benzonitrile;oxalic acid
CID 12439409
N-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]benzenesulfonamide;oxalic acid
CID 12681895
N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-2-phenoxyacetamide
CID 13030897
N-[2-[(2-hydroxy-3-phenoxypropyl)-methylamino]ethyl]benzenesulfonamide;oxalic acid
CID 13030971
2-[3-(2-Ethylsulfanylethylamino)-2-hydroxypropoxy]benzonitrile;oxalic acid
CID 90679734
N-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]-4-methylbenzenesulfonamide;oxalic acid;hydrate
CID 118725267
N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-2,2-dimethylpropanamide;oxalic acid;hydrate
CID 118725271
[[4-[2-[[(2S)-3-(2-cyano-3-methylphenoxy)-2-hydroxypropyl]amino]ethyl]-3-fluorophenyl]sulfonylamino] 2,2,2-trifluoroacetate
CID 142614075

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]benzenesulfonamide;oxalic acid;hydrate?
The IUPAC name of N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]benzenesulfonamide;oxalic acid;hydrate (CID 118725268) is N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]benzenesulfonamide;oxalic acid;hydrate.
What is the SMILES notation for N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]benzenesulfonamide;oxalic acid;hydrate?
The canonical SMILES for N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]benzenesulfonamide;oxalic acid;hydrate is N#Cc1ccccc1OCC(O)CNCCNS(=O)(=O)c1ccccc1.O.O=C(O)C(=O)O.
What is the InChIKey of N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]benzenesulfonamide;oxalic acid;hydrate?
The InChIKey is NJCZHXPSZVZGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S.C2H2O4.H2O/c19-12-15-6-4-5-9-18(15)25-14-16(22)13-20-10-11-21-26(23,24)17-7-2-1-3-8-17;3-1(4)2(5)6;/h1-9,16,20-22H,10-11,13-14H2;(H,3,4)(H,5,6);1H2.
What are the key properties of N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]benzenesulfonamide;oxalic acid;hydrate?
N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]benzenesulfonamide;oxalic acid;hydrate has a molecular weight of 483.50 g/mol, XLogP of -0.80, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]benzenesulfonamide;oxalic acid;hydrate is sourced from PubChem (CID 118725268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).