2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide

C17H27N4O4S+ — CID 8742670

IUPAC2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
SMILESCc1ccc(S(=O)(=O)N2CC[NH+](CC(=O)NC(=O)NC(C)C)CC2)cc1
InChIInChI=1S/C17H26N4O4S/c1-13(2)18-17(23)19-16(22)12-20-8-10-21(11-9-20)26(24,25)15-6-4-14(3)5-7-15/h4-7,13H,8-12H2,1-3H3,(H2,18,19,22,23)/p+1
InChIKeySZZUFXKBMGNYSA-UHFFFAOYSA-O
MW383.49 g/mol
LogP-0.88
Rot. Bonds5

About 2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide

2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide (PubChem CID 8742670) has the molecular formula C17H27N4O4S+ and a molecular weight of 383.49 g/mol. Its IUPAC name is 2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
PubChem CID8742670
Molecular FormulaC17H27N4O4S+
Molecular Weight383.49 g/mol
Exact Mass383.17
IUPAC Name2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
SMILESCc1ccc(S(=O)(=O)N2CC[NH+](CC(=O)NC(=O)NC(C)C)CC2)cc1
InChIInChI=1S/C17H26N4O4S/c1-13(2)18-17(23)19-16(22)12-20-8-10-21(11-9-20)26(24,25)15-6-4-14(3)5-7-15/h4-7,13H,8-12H2,1-3H3,(H2,18,19,22,23)/p+1
InChIKeySZZUFXKBMGNYSA-UHFFFAOYSA-O
XLogP-0.88
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 5-0.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 8743173
N-(3-methylbutylcarbamoyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8742721
2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide
CID 8742992
N-[(2R)-heptan-2-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8692184
methyl (2S,3S)-3-methyl-2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]pentanoate
CID 8692094
2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 9304360
N-[(1R)-1-(furan-2-yl)ethyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8692168
N-propan-2-yl-2-[[2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]acetamide
CID 8819321
N-cyclohexyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 7910326
2-[[2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]-N-propan-2-ylacetamide
CID 8687988
N-(cyclopropylcarbamoyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8796985
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 8758014

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide?
The IUPAC name of 2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide (CID 8742670) is 2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide.
What is the SMILES notation for 2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide?
The canonical SMILES for 2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide is Cc1ccc(S(=O)(=O)N2CC[NH+](CC(=O)NC(=O)NC(C)C)CC2)cc1.
What is the InChIKey of 2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide?
The InChIKey is SZZUFXKBMGNYSA-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H26N4O4S/c1-13(2)18-17(23)19-16(22)12-20-8-10-21(11-9-20)26(24,25)15-6-4-14(3)5-7-15/h4-7,13H,8-12H2,1-3H3,(H2,18,19,22,23)/p+1.
What are the key properties of 2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide?
2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide has a molecular weight of 383.49 g/mol, XLogP of -0.88, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide is sourced from PubChem (CID 8742670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).