2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide

C18H30N3O3S+ — CID 8742992

IUPAC2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide
SMILESCCC(CC)NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C18H29N3O3S/c1-4-16(5-2)19-18(22)14-20-10-12-21(13-11-20)25(23,24)17-8-6-15(3)7-9-17/h6-9,16H,4-5,10-14H2,1-3H3,(H,19,22)/p+1
InChIKeyRMKSIIUDDXAIDW-UHFFFAOYSA-O
MW368.52 g/mol
LogP0.19
Rot. Bonds7

About 2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide

2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide (PubChem CID 8742992) has the molecular formula C18H30N3O3S+ and a molecular weight of 368.52 g/mol. Its IUPAC name is 2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide.

Molecular Properties

Compound Name2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide
PubChem CID8742992
Molecular FormulaC18H30N3O3S+
Molecular Weight368.52 g/mol
Exact Mass368.20
IUPAC Name2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide
SMILESCCC(CC)NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C18H29N3O3S/c1-4-16(5-2)19-18(22)14-20-10-12-21(13-11-20)25(23,24)17-8-6-15(3)7-9-17/h6-9,16H,4-5,10-14H2,1-3H3,(H,19,22)/p+1
InChIKeyRMKSIIUDDXAIDW-UHFFFAOYSA-O
XLogP0.19
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide
CID 8748312
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-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 8743501
2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentylacetamide
CID 8692174
2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 8742670
2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide
CID 9443872
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(2R)-butan-2-yl]acetamide
CID 8743707
N-[(1R)-1-(furan-2-yl)ethyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8692168
N-[(2S)-butan-2-yl]-2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9289013
N-cyclohexyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 7910326
N-(3-methylbutylcarbamoyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8742721

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide?
The IUPAC name of 2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide (CID 8742992) is 2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide.
What is the SMILES notation for 2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide?
The canonical SMILES for 2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide is CCC(CC)NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of 2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide?
The InChIKey is RMKSIIUDDXAIDW-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H29N3O3S/c1-4-16(5-2)19-18(22)14-20-10-12-21(13-11-20)25(23,24)17-8-6-15(3)7-9-17/h6-9,16H,4-5,10-14H2,1-3H3,(H,19,22)/p+1.
What are the key properties of 2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide?
2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide has a molecular weight of 368.52 g/mol, XLogP of 0.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide is sourced from PubChem (CID 8742992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).