2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(3-methylbutylcarbamoyl)acetamide

C20H32N4O4S — CID 8758035

IUPAC2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(3-methylbutylcarbamoyl)acetamide
SMILESCc1ccc(S(=O)(=O)N2CCN(CC(=O)NC(=O)NCCC(C)C)CC2)cc1C
InChIInChI=1S/C20H32N4O4S/c1-15(2)7-8-21-20(26)22-19(25)14-23-9-11-24(12-10-23)29(27,28)18-6-5-16(3)17(4)13-18/h5-6,13,15H,7-12,14H2,1-4H3,(H2,21,22,25,26)
InChIKeyUAABSMBBYXRTIC-UHFFFAOYSA-N
MW424.57 g/mol
LogP1.48
Rot. Bonds7

About 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(3-methylbutylcarbamoyl)acetamide

2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(3-methylbutylcarbamoyl)acetamide (PubChem CID 8758035) has the molecular formula C20H32N4O4S and a molecular weight of 424.57 g/mol. Its IUPAC name is 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(3-methylbutylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(3-methylbutylcarbamoyl)acetamide
PubChem CID8758035
Molecular FormulaC20H32N4O4S
Molecular Weight424.57 g/mol
Exact Mass424.21
IUPAC Name2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(3-methylbutylcarbamoyl)acetamide
SMILESCc1ccc(S(=O)(=O)N2CCN(CC(=O)NC(=O)NCCC(C)C)CC2)cc1C
InChIInChI=1S/C20H32N4O4S/c1-15(2)7-8-21-20(26)22-19(25)14-23-9-11-24(12-10-23)29(27,28)18-6-5-16(3)17(4)13-18/h5-6,13,15H,7-12,14H2,1-4H3,(H2,21,22,25,26)
InChIKeyUAABSMBBYXRTIC-UHFFFAOYSA-N
XLogP1.48
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(propylcarbamoyl)acetamide
CID 8758053
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 8758014
N-[(2R)-butan-2-yl]-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8758170
ethyl N-[2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetyl]carbamate
CID 8758031
N-[(2,4-dimethylphenyl)carbamoyl]-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 27186213
N-(3-methylbutylcarbamoyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8742721
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N-(3-methylbutyl)acetamide
CID 8747981
(2S)-2-[[2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-N-propylpropanamide
CID 8691416
2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-(3-methylbutyl)acetamide
CID 9258084
N-benzyl-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8758132
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2-methylpropylcarbamoyl)acetamide
CID 8744306
N-(3-methylbutyl)-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8747794

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(3-methylbutylcarbamoyl)acetamide?
The IUPAC name of 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(3-methylbutylcarbamoyl)acetamide (CID 8758035) is 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(3-methylbutylcarbamoyl)acetamide.
What is the SMILES notation for 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(3-methylbutylcarbamoyl)acetamide?
The canonical SMILES for 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(3-methylbutylcarbamoyl)acetamide is Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NC(=O)NCCC(C)C)CC2)cc1C.
What is the InChIKey of 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(3-methylbutylcarbamoyl)acetamide?
The InChIKey is UAABSMBBYXRTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O4S/c1-15(2)7-8-21-20(26)22-19(25)14-23-9-11-24(12-10-23)29(27,28)18-6-5-16(3)17(4)13-18/h5-6,13,15H,7-12,14H2,1-4H3,(H2,21,22,25,26).
What are the key properties of 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(3-methylbutylcarbamoyl)acetamide?
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(3-methylbutylcarbamoyl)acetamide has a molecular weight of 424.57 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(3-methylbutylcarbamoyl)acetamide is sourced from PubChem (CID 8758035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).