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

C17H26Cl2N3O3S+ — CID 8748312

IUPAC2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide
SMILESCCC(CC)NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C17H25Cl2N3O3S/c1-3-13(4-2)20-17(23)12-21-7-9-22(10-8-21)26(24,25)14-5-6-15(18)16(19)11-14/h5-6,11,13H,3-4,7-10,12H2,1-2H3,(H,20,23)/p+1
InChIKeyIFMKASHQFKNBBW-UHFFFAOYSA-O
MW423.39 g/mol
LogP1.19
Rot. Bonds7

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

2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide (PubChem CID 8748312) has the molecular formula C17H26Cl2N3O3S+ and a molecular weight of 423.39 g/mol. Its IUPAC name is 2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide.

Molecular Properties

Compound Name2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide
PubChem CID8748312
Molecular FormulaC17H26Cl2N3O3S+
Molecular Weight423.39 g/mol
Exact Mass422.11
IUPAC Name2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide
SMILESCCC(CC)NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C17H25Cl2N3O3S/c1-3-13(4-2)20-17(23)12-21-7-9-22(10-8-21)26(24,25)14-5-6-15(18)16(19)11-14/h5-6,11,13H,3-4,7-10,12H2,1-2H3,(H,20,23)/p+1
InChIKeyIFMKASHQFKNBBW-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

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Related Compounds

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-pentan-3-ylacetamide
CID 9443872
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(2R)-butan-2-yl]acetamide
CID 8743707
N-[(2S)-butan-2-yl]-2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9289013
2-[[2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]-N-ethylacetamide
CID 8680953
N-[[(2R)-butan-2-yl]carbamoyl]-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8757908
N-[(2R)-butan-2-yl]-2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9443858
N-[(2R)-butan-2-yl]-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9023311
N-[(2R)-heptan-2-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8692184
2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3,4-dichlorophenyl)acetamide
CID 2700166
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide
CID 8743426
methyl (2S,3S)-3-methyl-2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]pentanoate
CID 8692094

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide?
The IUPAC name of 2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide (CID 8748312) is 2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide.
What is the SMILES notation for 2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide?
The canonical SMILES for 2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide is CCC(CC)NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide?
The InChIKey is IFMKASHQFKNBBW-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H25Cl2N3O3S/c1-3-13(4-2)20-17(23)12-21-7-9-22(10-8-21)26(24,25)14-5-6-15(18)16(19)11-14/h5-6,11,13H,3-4,7-10,12H2,1-2H3,(H,20,23)/p+1.
What are the key properties of 2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide?
2-[4-(3,4-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-(3,4-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide is sourced from PubChem (CID 8748312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).