N-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]-4-methylbenzenesulfonamide;oxalic acid;hydrate

C20H28N2O9S — CID 118725267

IUPACN-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]-4-methylbenzenesulfonamide;oxalic acid;hydrate
SMILESCc1ccc(S(=O)(=O)NCCNCC(O)COc2ccccc2)cc1.O.O=C(O)C(=O)O
InChIInChI=1S/C18H24N2O4S.C2H2O4.H2O/c1-15-7-9-18(10-8-15)25(22,23)20-12-11-19-13-16(21)14-24-17-5-3-2-4-6-17;3-1(4)2(5)6;/h2-10,16,19-21H,11-14H2,1H3;(H,3,4)(H,5,6);1H2
InChIKeyRVSIRMWWGRIEJI-UHFFFAOYSA-N
MW472.52 g/mol
LogP-0.37
Rot. Bonds10

About N-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]-4-methylbenzenesulfonamide;oxalic acid;hydrate

N-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]-4-methylbenzenesulfonamide;oxalic acid;hydrate (PubChem CID 118725267) has the molecular formula C20H28N2O9S and a molecular weight of 472.52 g/mol. Its IUPAC name is N-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]-4-methylbenzenesulfonamide;oxalic acid;hydrate.

Molecular Properties

Compound NameN-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]-4-methylbenzenesulfonamide;oxalic acid;hydrate
PubChem CID118725267
Molecular FormulaC20H28N2O9S
Molecular Weight472.52 g/mol
Exact Mass472.15
IUPAC NameN-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]-4-methylbenzenesulfonamide;oxalic acid;hydrate
SMILESCc1ccc(S(=O)(=O)NCCNCC(O)COc2ccccc2)cc1.O.O=C(O)C(=O)O
InChIInChI=1S/C18H24N2O4S.C2H2O4.H2O/c1-15-7-9-18(10-8-15)25(22,23)20-12-11-19-13-16(21)14-24-17-5-3-2-4-6-17;3-1(4)2(5)6;/h2-10,16,19-21H,11-14H2,1H3;(H,3,4)(H,5,6);1H2
InChIKeyRVSIRMWWGRIEJI-UHFFFAOYSA-N
XLogP-0.37
TPSA193.76 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 5-0.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-methylbenzenesulfonamide
CID 2812345
4-ethyl-N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]benzenesulfonamide
CID 2812346
Methyl 2-[2-hydroxy-3-[2-[(4-methylphenyl)sulfonylamino]ethylamino]propoxy]benzoate
CID 13732867
3-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]-N,N-dimethylbenzenesulfonamide;oxalic acid
CID 16246082
1-(2-Fluorophenoxy)-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol;oxalic acid
CID 16249147
N-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-2-fluorobenzenesulfonamide
CID 70687348
N-benzyl-4-[2-hydroxy-3-(methylamino)propoxy]benzenesulfonamide;hydrochloride
CID 145956073
4-[2-hydroxy-3-(methylamino)propoxy]-N-(2-phenylethyl)benzenesulfonamide;hydrochloride
CID 145959974
2-[4-[3-(2-Fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]sulfonylbenzonitrile;oxalic acid
CID 16248054
1-(4-Ethoxyphenoxy)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol;oxalic acid
CID 16248371
N-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]benzenesulfonamide
CID 13030957
1-[4-(4-Methylphenyl)sulfonylpiperazin-1-yl]-3-phenoxypropan-2-ol
CID 5005468

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]-4-methylbenzenesulfonamide;oxalic acid;hydrate?
The IUPAC name of N-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]-4-methylbenzenesulfonamide;oxalic acid;hydrate (CID 118725267) is N-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]-4-methylbenzenesulfonamide;oxalic acid;hydrate.
What is the SMILES notation for N-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]-4-methylbenzenesulfonamide;oxalic acid;hydrate?
The canonical SMILES for N-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]-4-methylbenzenesulfonamide;oxalic acid;hydrate is Cc1ccc(S(=O)(=O)NCCNCC(O)COc2ccccc2)cc1.O.O=C(O)C(=O)O.
What is the InChIKey of N-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]-4-methylbenzenesulfonamide;oxalic acid;hydrate?
The InChIKey is RVSIRMWWGRIEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4S.C2H2O4.H2O/c1-15-7-9-18(10-8-15)25(22,23)20-12-11-19-13-16(21)14-24-17-5-3-2-4-6-17;3-1(4)2(5)6;/h2-10,16,19-21H,11-14H2,1H3;(H,3,4)(H,5,6);1H2.
What are the key properties of N-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]-4-methylbenzenesulfonamide;oxalic acid;hydrate?
N-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]-4-methylbenzenesulfonamide;oxalic acid;hydrate has a molecular weight of 472.52 g/mol, XLogP of -0.37, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]-4-methylbenzenesulfonamide;oxalic acid;hydrate is sourced from PubChem (CID 118725267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).