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

C21H27ClN3O3S+ — CID 2438965

IUPAC2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccccc1NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H26ClN3O3S/c1-16(2)19-5-3-4-6-20(19)23-21(26)15-24-11-13-25(14-12-24)29(27,28)18-9-7-17(22)8-10-18/h3-10,16H,11-15H2,1-2H3,(H,23,26)/p+1
InChIKeyQEMTVUSDTGDDNK-UHFFFAOYSA-O
MW436.99 g/mol
LogP1.99
Rot. Bonds6

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

2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-propan-2-ylphenyl)acetamide (PubChem CID 2438965) has the molecular formula C21H27ClN3O3S+ and a molecular weight of 436.99 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-propan-2-ylphenyl)acetamide
PubChem CID2438965
Molecular FormulaC21H27ClN3O3S+
Molecular Weight436.99 g/mol
Exact Mass436.15
IUPAC Name2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccccc1NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H26ClN3O3S/c1-16(2)19-5-3-4-6-20(19)23-21(26)15-24-11-13-25(14-12-24)29(27,28)18-9-7-17(22)8-10-18/h3-10,16H,11-15H2,1-2H3,(H,23,26)/p+1
InChIKeyQEMTVUSDTGDDNK-UHFFFAOYSA-O
XLogP1.99
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.99
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-propan-2-ylphenyl)acetamide
CID 8966849
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-ethoxyphenyl)acetamide
CID 5004457
2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 4244464
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide
CID 8743426
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-(2-propan-2-ylphenyl)acetamide
CID 2655486
N-(2-fluorophenyl)-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9393672
2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 2698133
(2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-fluorophenyl)propanamide
CID 2524818
N-(2-methylphenyl)-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9393633
2-(4-acetylpiperazin-1-ium-1-yl)-N-[2-[(2S)-butan-2-yl]phenyl]acetamide
CID 8904341
N-(4-chloro-2-fluorophenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2656143
3-[(4-chlorophenyl)sulfonylamino]-N-(2-propan-2-ylphenyl)propanamide
CID 17225616

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-propan-2-ylphenyl)acetamide (CID 2438965) is 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-propan-2-ylphenyl)acetamide is CC(C)c1ccccc1NC(=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-propan-2-ylphenyl)acetamide?
The InChIKey is QEMTVUSDTGDDNK-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26ClN3O3S/c1-16(2)19-5-3-4-6-20(19)23-21(26)15-24-11-13-25(14-12-24)29(27,28)18-9-7-17(22)8-10-18/h3-10,16H,11-15H2,1-2H3,(H,23,26)/p+1.
What are the key properties of 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-propan-2-ylphenyl)acetamide?
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-propan-2-ylphenyl)acetamide has a molecular weight of 436.99 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 2438965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).