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

C17H26Cl2N3O3S+ — CID 9443868

IUPAC2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide
SMILESCC(C)CCNC(=O)C[NH+]1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C17H25Cl2N3O3S/c1-13(2)6-7-20-16(23)12-21-8-10-22(11-9-21)26(24,25)17-14(18)4-3-5-15(17)19/h3-5,13H,6-12H2,1-2H3,(H,20,23)/p+1
InChIKeyXFMVSAXAMVZGQH-UHFFFAOYSA-O
MW423.39 g/mol
LogP1.04
Rot. Bonds7

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

2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide (PubChem CID 9443868) 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-(3-methylbutyl)acetamide.

Molecular Properties

Compound Name2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide
PubChem CID9443868
Molecular FormulaC17H26Cl2N3O3S+
Molecular Weight423.39 g/mol
Exact Mass422.11
IUPAC Name2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide
SMILESCC(C)CCNC(=O)C[NH+]1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C17H25Cl2N3O3S/c1-13(2)6-7-20-16(23)12-21-8-10-22(11-9-21)26(24,25)17-14(18)4-3-5-15(17)19/h3-5,13H,6-12H2,1-2H3,(H,20,23)/p+1
InChIKeyXFMVSAXAMVZGQH-UHFFFAOYSA-O
XLogP1.04
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 ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-N-(3-methylbutyl)acetamide
CID 9443869
N-[(2R)-butan-2-yl]-2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9443858
2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide
CID 9443872
2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methylpropyl)acetamide
CID 8758217
N-(3-methylbutyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9443914
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide
CID 8747980
2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide
CID 8771343
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide
CID 8694004
N-(3-methylbutylcarbamoyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8742721
N-[(2-chlorophenyl)methyl]-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2500391
2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide
CID 8908437
N'-acetyl-2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetohydrazide
CID 8555315

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide?
The IUPAC name of 2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide (CID 9443868) is 2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide.
What is the SMILES notation for 2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide?
The canonical SMILES for 2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide is CC(C)CCNC(=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-(3-methylbutyl)acetamide?
The InChIKey is XFMVSAXAMVZGQH-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H25Cl2N3O3S/c1-13(2)6-7-20-16(23)12-21-8-10-22(11-9-21)26(24,25)17-14(18)4-3-5-15(17)19/h3-5,13H,6-12H2,1-2H3,(H,20,23)/p+1.
What are the key properties of 2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide?
2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide has a molecular weight of 423.39 g/mol, XLogP of 1.04, 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-(3-methylbutyl)acetamide is sourced from PubChem (CID 9443868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).