N-(2-methylphenyl)-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide

C22H30N3O3S+ — CID 9393633

IUPACN-(2-methylphenyl)-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESCCCc1ccc(S(=O)(=O)N2CC[NH+](CC(=O)Nc3ccccc3C)CC2)cc1
InChIInChI=1S/C22H29N3O3S/c1-3-6-19-9-11-20(12-10-19)29(27,28)25-15-13-24(14-16-25)17-22(26)23-21-8-5-4-7-18(21)2/h4-5,7-12H,3,6,13-17H2,1-2H3,(H,23,26)/p+1
InChIKeyQIGOFXJUNUKUNE-UHFFFAOYSA-O
MW416.57 g/mol
LogP1.48
Rot. Bonds7

About N-(2-methylphenyl)-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide

N-(2-methylphenyl)-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide (PubChem CID 9393633) has the molecular formula C22H30N3O3S+ and a molecular weight of 416.57 g/mol. Its IUPAC name is N-(2-methylphenyl)-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
PubChem CID9393633
Molecular FormulaC22H30N3O3S+
Molecular Weight416.57 g/mol
Exact Mass416.20
IUPAC NameN-(2-methylphenyl)-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESCCCc1ccc(S(=O)(=O)N2CC[NH+](CC(=O)Nc3ccccc3C)CC2)cc1
InChIInChI=1S/C22H29N3O3S/c1-3-6-19-9-11-20(12-10-19)29(27,28)25-15-13-24(14-16-25)17-22(26)23-21-8-5-4-7-18(21)2/h4-5,7-12H,3,6,13-17H2,1-2H3,(H,23,26)/p+1
InChIKeyQIGOFXJUNUKUNE-UHFFFAOYSA-O
XLogP1.48
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-fluorophenyl)-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9393672
N-phenyl-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9393645
methyl N-[2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]carbamate
CID 9393606
N-[(2R)-3-methylbutan-2-yl]-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8678549
N-(2-methylpropyl)-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9393696
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 2655611
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 2655625
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-ethoxyphenyl)acetamide
CID 5004457
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-propan-2-ylphenyl)acetamide
CID 2438965
2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 9257998
N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-2-piperidin-1-ium-1-ylacetamide
CID 8894842
N-(2-methylphenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 7026017

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(2-methylphenyl)-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide (CID 9393633) is N-(2-methylphenyl)-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(2-methylphenyl)-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(2-methylphenyl)-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide is CCCc1ccc(S(=O)(=O)N2CC[NH+](CC(=O)Nc3ccccc3C)CC2)cc1.
What is the InChIKey of N-(2-methylphenyl)-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The InChIKey is QIGOFXJUNUKUNE-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H29N3O3S/c1-3-6-19-9-11-20(12-10-19)29(27,28)25-15-13-24(14-16-25)17-22(26)23-21-8-5-4-7-18(21)2/h4-5,7-12H,3,6,13-17H2,1-2H3,(H,23,26)/p+1.
What are the key properties of N-(2-methylphenyl)-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
N-(2-methylphenyl)-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide has a molecular weight of 416.57 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 9393633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).