2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-ethoxyphenyl)acetamide

C20H25ClN3O4S+ — CID 5004457

IUPAC2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-ethoxyphenyl)acetamide
SMILESCCOc1ccccc1NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H24ClN3O4S/c1-2-28-19-6-4-3-5-18(19)22-20(25)15-23-11-13-24(14-12-23)29(26,27)17-9-7-16(21)8-10-17/h3-10H,2,11-15H2,1H3,(H,22,25)/p+1
InChIKeyQARGCPVHQDUGHN-UHFFFAOYSA-O
MW438.96 g/mol
LogP1.27
Rot. Bonds7

About 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-ethoxyphenyl)acetamide

2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-ethoxyphenyl)acetamide (PubChem CID 5004457) has the molecular formula C20H25ClN3O4S+ and a molecular weight of 438.96 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-ethoxyphenyl)acetamide
PubChem CID5004457
Molecular FormulaC20H25ClN3O4S+
Molecular Weight438.96 g/mol
Exact Mass438.12
IUPAC Name2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-ethoxyphenyl)acetamide
SMILESCCOc1ccccc1NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H24ClN3O4S/c1-2-28-19-6-4-3-5-18(19)22-20(25)15-23-11-13-24(14-12-23)29(26,27)17-9-7-16(21)8-10-17/h3-10H,2,11-15H2,1H3,(H,22,25)/p+1
InChIKeyQARGCPVHQDUGHN-UHFFFAOYSA-O
XLogP1.27
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.96
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-propan-2-ylphenyl)acetamide
CID 2438965
1-(4-chlorophenyl)sulfonyl-N-(2-ethoxyphenyl)piperidine-3-carboxamide
CID 24624366
N-(2-fluorophenyl)-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9393672
3-[4-(4-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-ethoxyphenyl)propanamide
CID 3694492
N-(2-methylphenyl)-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9393633
[2-(2-ethoxyanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 35573931
N-(5-chloro-2-methoxyphenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2656153
N-(2-ethoxyphenyl)-2-fluoro-5-piperidin-1-ylsulfonylbenzamide
CID 3585656
2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 2698133
N-(2-ethoxyphenyl)-4-morpholin-4-ylsulfonylbenzamide
CID 650265
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-ethoxyphenyl)acetamide
CID 9435138
N-(2-ethoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 1077678

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-ethoxyphenyl)acetamide?
The IUPAC name of 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-ethoxyphenyl)acetamide (CID 5004457) is 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-ethoxyphenyl)acetamide is CCOc1ccccc1NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-ethoxyphenyl)acetamide?
The InChIKey is QARGCPVHQDUGHN-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24ClN3O4S/c1-2-28-19-6-4-3-5-18(19)22-20(25)15-23-11-13-24(14-12-23)29(26,27)17-9-7-16(21)8-10-17/h3-10H,2,11-15H2,1H3,(H,22,25)/p+1.
What are the key properties of 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-ethoxyphenyl)acetamide?
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-ethoxyphenyl)acetamide has a molecular weight of 438.96 g/mol, XLogP of 1.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-ethoxyphenyl)acetamide is sourced from PubChem (CID 5004457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).