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

C16H24Cl2N3O3S+ — CID 8758217

IUPAC2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methylpropyl)acetamide
SMILESCC(C)CNC(=O)C[NH+]1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C16H23Cl2N3O3S/c1-12(2)10-19-15(22)11-20-6-8-21(9-7-20)25(23,24)14-5-3-4-13(17)16(14)18/h3-5,12H,6-11H2,1-2H3,(H,19,22)/p+1
InChIKeyBGMDDHJQBVRJME-UHFFFAOYSA-O
MW409.36 g/mol
LogP0.65
Rot. Bonds6

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

2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methylpropyl)acetamide (PubChem CID 8758217) has the molecular formula C16H24Cl2N3O3S+ and a molecular weight of 409.36 g/mol. Its IUPAC name is 2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methylpropyl)acetamide
PubChem CID8758217
Molecular FormulaC16H24Cl2N3O3S+
Molecular Weight409.36 g/mol
Exact Mass408.09
IUPAC Name2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methylpropyl)acetamide
SMILESCC(C)CNC(=O)C[NH+]1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C16H23Cl2N3O3S/c1-12(2)10-19-15(22)11-20-6-8-21(9-7-20)25(23,24)14-5-3-4-13(17)16(14)18/h3-5,12H,6-11H2,1-2H3,(H,19,22)/p+1
InChIKeyBGMDDHJQBVRJME-UHFFFAOYSA-O
XLogP0.65
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N'-acetyl-2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetohydrazide
CID 8555315
N-[(1S)-1-cyclopropylethyl]-2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8754414
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methylpropyl)acetamide
CID 8744691
2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide
CID 9443868
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 9391491
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide
CID 8694004
N-[2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]ethyl]acetamide
CID 8754410
N-(2-methylpropyl)-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9393696
N-[(2R)-butan-2-yl]-2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9443858
2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-ynylacetamide
CID 8690303
2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide
CID 9443872
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2R)-2-phenylpropyl]acetamide
CID 8744425

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methylpropyl)acetamide?
The IUPAC name of 2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methylpropyl)acetamide (CID 8758217) is 2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for 2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methylpropyl)acetamide?
The canonical SMILES for 2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methylpropyl)acetamide is CC(C)CNC(=O)C[NH+]1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1.
What is the InChIKey of 2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methylpropyl)acetamide?
The InChIKey is BGMDDHJQBVRJME-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H23Cl2N3O3S/c1-12(2)10-19-15(22)11-20-6-8-21(9-7-20)25(23,24)14-5-3-4-13(17)16(14)18/h3-5,12H,6-11H2,1-2H3,(H,19,22)/p+1.
What are the key properties of 2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methylpropyl)acetamide?
2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methylpropyl)acetamide has a molecular weight of 409.36 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 8758217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).