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

C18H27N4O3S+ — CID 8692054

IUPACN-(2-cyanopropan-2-yl)-N-methyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N2CC[NH+](CC(=O)N(C)C(C)(C)C#N)CC2)cc1
InChIInChI=1S/C18H26N4O3S/c1-15-5-7-16(8-6-15)26(24,25)22-11-9-21(10-12-22)13-17(23)20(4)18(2,3)14-19/h5-8H,9-13H2,1-4H3/p+1
InChIKeySCGJVAACSIKJII-UHFFFAOYSA-O
MW379.51 g/mol
LogP-0.36
Rot. Bonds5

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

N-(2-cyanopropan-2-yl)-N-methyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide (PubChem CID 8692054) has the molecular formula C18H27N4O3S+ and a molecular weight of 379.51 g/mol. Its IUPAC name is N-(2-cyanopropan-2-yl)-N-methyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-cyanopropan-2-yl)-N-methyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
PubChem CID8692054
Molecular FormulaC18H27N4O3S+
Molecular Weight379.51 g/mol
Exact Mass379.18
IUPAC NameN-(2-cyanopropan-2-yl)-N-methyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N2CC[NH+](CC(=O)N(C)C(C)(C)C#N)CC2)cc1
InChIInChI=1S/C18H26N4O3S/c1-15-5-7-16(8-6-15)26(24,25)22-11-9-21(10-12-22)13-17(23)20(4)18(2,3)14-19/h5-8H,9-13H2,1-4H3/p+1
InChIKeySCGJVAACSIKJII-UHFFFAOYSA-O
XLogP-0.36
TPSA85.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(2-cyanopropan-2-yl)-N-methyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide with MolForge

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Related Compounds

2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2-cyanopropan-2-yl)-N-methylacetamide
CID 8692613
2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide
CID 8742992
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide
CID 8747655
[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 9081402
2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 8742670
N-cyclohexyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 7910326
2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentylacetamide
CID 8692174
3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-2-one
CID 110709795
(2R)-N,N-dimethyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8691966
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
CID 8742646
3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 2106955
N-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8742898

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanopropan-2-yl)-N-methyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(2-cyanopropan-2-yl)-N-methyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide (CID 8692054) is N-(2-cyanopropan-2-yl)-N-methyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(2-cyanopropan-2-yl)-N-methyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(2-cyanopropan-2-yl)-N-methyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide is Cc1ccc(S(=O)(=O)N2CC[NH+](CC(=O)N(C)C(C)(C)C#N)CC2)cc1.
What is the InChIKey of N-(2-cyanopropan-2-yl)-N-methyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The InChIKey is SCGJVAACSIKJII-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H26N4O3S/c1-15-5-7-16(8-6-15)26(24,25)22-11-9-21(10-12-22)13-17(23)20(4)18(2,3)14-19/h5-8H,9-13H2,1-4H3/p+1.
What are the key properties of N-(2-cyanopropan-2-yl)-N-methyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
N-(2-cyanopropan-2-yl)-N-methyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide has a molecular weight of 379.51 g/mol, XLogP of -0.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanopropan-2-yl)-N-methyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8692054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).