N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid

C23H29N3O9S — CID 649125

IUPACN-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid
SMILESCOc1ccc(CN2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C21H27N3O5S.C2H2O4/c1-16(25)22-18-5-7-19(8-6-18)30(26,27)24-12-10-23(11-13-24)15-17-4-9-20(28-2)21(14-17)29-3;3-1(4)2(5)6/h4-9,14H,10-13,15H2,1-3H3,(H,22,25);(H,3,4)(H,5,6)
InChIKeyCXTRIFDLKOZTQQ-UHFFFAOYSA-N
MW523.56 g/mol
LogP1.32
Rot. Bonds7

About N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid

N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid (PubChem CID 649125) has the molecular formula C23H29N3O9S and a molecular weight of 523.56 g/mol. Its IUPAC name is N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid.

Molecular Properties

Compound NameN-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid
PubChem CID649125
Molecular FormulaC23H29N3O9S
Molecular Weight523.56 g/mol
Exact Mass523.16
IUPAC NameN-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid
SMILESCOc1ccc(CN2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C21H27N3O5S.C2H2O4/c1-16(25)22-18-5-7-19(8-6-18)30(26,27)24-12-10-23(11-13-24)15-17-4-9-20(28-2)21(14-17)29-3;3-1(4)2(5)6/h4-9,14H,10-13,15H2,1-3H3,(H,22,25);(H,3,4)(H,5,6)
InChIKeyCXTRIFDLKOZTQQ-UHFFFAOYSA-N
XLogP1.32
TPSA162.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.56
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2E)-3-(3,4-dimethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 1294363
2-[N-[(3,4-dimethoxyphenyl)methyl]anilino]-N-[(5S)-6-hydroxy-5-[isobutyl(p-tolylsulfonyl)amino]hexyl]acetamide
CID 513422
N-[(5S)-5-[(4-aminophenyl)sulfonyl-isobutyl-amino]-6-hydroxy-hexyl]-2-[N-[(3,4-dimethoxyphenyl)methyl]anilino]acetamide
CID 513423
[2-Methoxy-4-(morpholine-4-carbothioyl)phenyl] 4-acetamidobenzenesulfonate
CID 1796843
N-{4-[(1,3-benzodioxol-5-ylmethyl)sulfamoyl]phenyl}acetamide
CID 733023
1-(3,4-Dimethoxy-benzyl)-4-(4-fluoro-benzenesulfonyl)-piperazine
CID 653250
N-{4-[4-(4-Ethoxy-3-methoxy-benzyl)-piperazine-1-sulfonyl]-phenyl}-acetamide
CID 653380
1-[4-(Pyrrolidine-1-sulfonyl)-phenyl]-piperidine-4-carboxylic acid (benzo[1,3]dioxol-5-ylmethyl)-amide
CID 656345
4-[(3,4-Dimethoxyphenyl)methylamino]benzenesulfonamide
CID 834460
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-sulfamoylphenyl)acetamide
CID 1277269
2-(3,4-dimethoxyphenyl)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 1306204
2-Methoxy-4-(1-pyrrolidinylcarbonothioyl)phenyl 4-(acetylamino)benzenesulfonate
CID 1796855

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid?
The IUPAC name of N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid (CID 649125) is N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid.
What is the SMILES notation for N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid?
The canonical SMILES for N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid is COc1ccc(CN2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1OC.O=C(O)C(=O)O.
What is the InChIKey of N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid?
The InChIKey is CXTRIFDLKOZTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S.C2H2O4/c1-16(25)22-18-5-7-19(8-6-18)30(26,27)24-12-10-23(11-13-24)15-17-4-9-20(28-2)21(14-17)29-3;3-1(4)2(5)6/h4-9,14H,10-13,15H2,1-3H3,(H,22,25);(H,3,4)(H,5,6).
What are the key properties of N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid?
N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid has a molecular weight of 523.56 g/mol, XLogP of 1.32, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid is sourced from PubChem (CID 649125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).