2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide

C17H26Cl2N3O3S+ — CID 9443872

IUPAC2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide
SMILESCCC(CC)NC(=O)C[NH+]1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C17H25Cl2N3O3S/c1-3-13(4-2)20-16(23)12-21-8-10-22(11-9-21)26(24,25)17-14(18)6-5-7-15(17)19/h5-7,13H,3-4,8-12H2,1-2H3,(H,20,23)/p+1
InChIKeyBMFRNHPTXRROEF-UHFFFAOYSA-O
MW423.39 g/mol
LogP1.19
Rot. Bonds7

About 2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide

2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide (PubChem CID 9443872) has the molecular formula C17H26Cl2N3O3S+ and a molecular weight of 423.39 g/mol. Its IUPAC name is 2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide.

Molecular Properties

Compound Name2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide
PubChem CID9443872
Molecular FormulaC17H26Cl2N3O3S+
Molecular Weight423.39 g/mol
Exact Mass422.11
IUPAC Name2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide
SMILESCCC(CC)NC(=O)C[NH+]1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C17H25Cl2N3O3S/c1-3-13(4-2)20-16(23)12-21-8-10-22(11-9-21)26(24,25)17-14(18)6-5-7-15(17)19/h5-7,13H,3-4,8-12H2,1-2H3,(H,20,23)/p+1
InChIKeyBMFRNHPTXRROEF-UHFFFAOYSA-O
XLogP1.19
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide with MolForge

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Related Compounds

N-[(2R)-butan-2-yl]-2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9443858
2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide
CID 8748312
2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide
CID 8742992
2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide
CID 9443868
N-[(2R)-butan-2-yl]-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9023311
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(2R)-butan-2-yl]acetamide
CID 8743707
N-[[(2R)-butan-2-yl]carbamoyl]-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8757908
N-benzhydryl-2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2507952
N-[(1S)-1-cyclopropylethyl]-2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8754414
2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-pentan-3-ylacetamide
CID 8529566
2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-N-pentan-3-ylacetamide
CID 8758220
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 9391491

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide?
The IUPAC name of 2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide (CID 9443872) is 2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide.
What is the SMILES notation for 2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide?
The canonical SMILES for 2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide is CCC(CC)NC(=O)C[NH+]1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1.
What is the InChIKey of 2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide?
The InChIKey is BMFRNHPTXRROEF-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H25Cl2N3O3S/c1-3-13(4-2)20-16(23)12-21-8-10-22(11-9-21)26(24,25)17-14(18)6-5-7-15(17)19/h5-7,13H,3-4,8-12H2,1-2H3,(H,20,23)/p+1.
What are the key properties of 2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide?
2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide has a molecular weight of 423.39 g/mol, XLogP of 1.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide is sourced from PubChem (CID 9443872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).