2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide;oxalic acid

C26H33N3O7S — CID 11948724

IUPAC2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide;oxalic acid
SMILESCc1ccc(S(=O)(=O)N2CCN(CC(=O)NC3CCCc4ccccc43)CC2)cc1C.O=C(O)C(=O)O
InChIInChI=1S/C24H31N3O3S.C2H2O4/c1-18-10-11-21(16-19(18)2)31(29,30)27-14-12-26(13-15-27)17-24(28)25-23-9-5-7-20-6-3-4-8-22(20)23;3-1(4)2(5)6/h3-4,6,8,10-11,16,23H,5,7,9,12-15,17H2,1-2H3,(H,25,28);(H,3,4)(H,5,6)
InChIKeySHARHSDRKJSVMB-UHFFFAOYSA-N
MW531.63 g/mol
LogP1.96
Rot. Bonds5

About 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide;oxalic acid

2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide;oxalic acid (PubChem CID 11948724) has the molecular formula C26H33N3O7S and a molecular weight of 531.63 g/mol. Its IUPAC name is 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide;oxalic acid.

Molecular Properties

Compound Name2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide;oxalic acid
PubChem CID11948724
Molecular FormulaC26H33N3O7S
Molecular Weight531.63 g/mol
Exact Mass531.20
IUPAC Name2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide;oxalic acid
SMILESCc1ccc(S(=O)(=O)N2CCN(CC(=O)NC3CCCc4ccccc43)CC2)cc1C.O=C(O)C(=O)O
InChIInChI=1S/C24H31N3O3S.C2H2O4/c1-18-10-11-21(16-19(18)2)31(29,30)27-14-12-26(13-15-27)17-24(28)25-23-9-5-7-20-6-3-4-8-22(20)23;3-1(4)2(5)6/h3-4,6,8,10-11,16,23H,5,7,9,12-15,17H2,1-2H3,(H,25,28);(H,3,4)(H,5,6)
InChIKeySHARHSDRKJSVMB-UHFFFAOYSA-N
XLogP1.96
TPSA144.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.63
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 4831564
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 2122910
2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 41167076
2-methyl-5-piperidin-1-ylsulfonyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 2361857
2-[(3,4-dimethylphenyl)sulfonylamino]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 2468063
2-(2-methyl-4-piperidin-1-ylsulfonylphenoxy)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 43873581
2-(4-benzylpiperazin-1-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 4268448
2-(4-benzylpiperazin-1-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 2409448
2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 20918800
2-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 20918968
2-[benzyl-(3,4-dimethylphenyl)sulfonylamino]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 2546590
2-(4-benzyl-1,4-diazepan-1-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 16618239

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide;oxalic acid?
The IUPAC name of 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide;oxalic acid (CID 11948724) is 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide;oxalic acid.
What is the SMILES notation for 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide;oxalic acid?
The canonical SMILES for 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide;oxalic acid is Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NC3CCCc4ccccc43)CC2)cc1C.O=C(O)C(=O)O.
What is the InChIKey of 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide;oxalic acid?
The InChIKey is SHARHSDRKJSVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S.C2H2O4/c1-18-10-11-21(16-19(18)2)31(29,30)27-14-12-26(13-15-27)17-24(28)25-23-9-5-7-20-6-3-4-8-22(20)23;3-1(4)2(5)6/h3-4,6,8,10-11,16,23H,5,7,9,12-15,17H2,1-2H3,(H,25,28);(H,3,4)(H,5,6).
What are the key properties of 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide;oxalic acid?
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide;oxalic acid has a molecular weight of 531.63 g/mol, XLogP of 1.96, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide;oxalic acid is sourced from PubChem (CID 11948724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).