2-(3-ethoxypropylamino)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;oxalic acid

C20H31N3O8S — CID 644864

IUPAC2-(3-ethoxypropylamino)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;oxalic acid
SMILESCCOCCCNCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C18H29N3O4S.C2H2O4/c1-3-25-14-4-9-19-15-18(22)20-10-12-21(13-11-20)26(23,24)17-7-5-16(2)6-8-17;3-1(4)2(5)6/h5-8,19H,3-4,9-15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyWYECIXJJYXFYDK-UHFFFAOYSA-N
MW473.55 g/mol
LogP-0.00
Rot. Bonds9

About 2-(3-ethoxypropylamino)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;oxalic acid

2-(3-ethoxypropylamino)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;oxalic acid (PubChem CID 644864) has the molecular formula C20H31N3O8S and a molecular weight of 473.55 g/mol. Its IUPAC name is 2-(3-ethoxypropylamino)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;oxalic acid.

Molecular Properties

Compound Name2-(3-ethoxypropylamino)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;oxalic acid
PubChem CID644864
Molecular FormulaC20H31N3O8S
Molecular Weight473.55 g/mol
Exact Mass473.18
IUPAC Name2-(3-ethoxypropylamino)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;oxalic acid
SMILESCCOCCCNCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C18H29N3O4S.C2H2O4/c1-3-25-14-4-9-19-15-18(22)20-10-12-21(13-11-20)26(23,24)17-7-5-16(2)6-8-17;3-1(4)2(5)6/h5-8,19H,3-4,9-15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyWYECIXJJYXFYDK-UHFFFAOYSA-N
XLogP-0.00
TPSA153.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 5-0.00
H-Bond Donors ≤ 53
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

4-[4-(Toluene-4-sulfonyl)-piperazin-1-yl]-piperidine-1-carboxylic acid ethyl ester
CID 2901541
[Carboxymethyl-(2-{2-[2-(carboxymethyl-{[2-(4-sulfamoyl-phenyl)-ethylcarbamoyl]-methyl}-amino)-ethoxy]-ethoxy}-ethyl)-amino]-acetic acid
CID 11731409
2-Morpholin-4-yl-N-[2-(toluene-4-sulfonylamino)-ethyl]-acetamide
CID 3157916
[2-(2,6-Dimethylmorpholin-4-yl)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 3411875
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 4117638
N-[2-(cyclohexen-1-yl)ethyl]-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 3275624
2-[Ethyl-(toluene-4-sulfonyl)-amino]-N-(3-morpholin-4-yl-propyl)-acetamide
CID 6493536
4-[2-[[2-(4-Benzylpiperidin-1-yl)-2-oxoethyl]amino]ethyl]benzenesulfonamide;oxalic acid
CID 16246170
N-[1-Methyl-2-(toluene-4-sulfonylamino)-ethyl]-2-morpholin-4-yl-acetamide
CID 3157918
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16241850
4-methyl-1-{N-[(4-methylphenyl)sulfonyl]glycylglycyl}piperidine
CID 6457026
N-{[3-(4-methylbenzenesulfonyl)-1,3-oxazinan-2-yl]methyl}-N'-[2-(morpholin-4-yl)ethyl]ethanediamide
CID 16807615

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxypropylamino)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;oxalic acid?
The IUPAC name of 2-(3-ethoxypropylamino)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;oxalic acid (CID 644864) is 2-(3-ethoxypropylamino)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;oxalic acid.
What is the SMILES notation for 2-(3-ethoxypropylamino)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;oxalic acid?
The canonical SMILES for 2-(3-ethoxypropylamino)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;oxalic acid is CCOCCCNCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 2-(3-ethoxypropylamino)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;oxalic acid?
The InChIKey is WYECIXJJYXFYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4S.C2H2O4/c1-3-25-14-4-9-19-15-18(22)20-10-12-21(13-11-20)26(23,24)17-7-5-16(2)6-8-17;3-1(4)2(5)6/h5-8,19H,3-4,9-15H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 2-(3-ethoxypropylamino)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;oxalic acid?
2-(3-ethoxypropylamino)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;oxalic acid has a molecular weight of 473.55 g/mol, XLogP of -0.00, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxypropylamino)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;oxalic acid is sourced from PubChem (CID 644864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).