2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide

C18H27ClN3O3S+ — CID 8591193

IUPAC2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
SMILESCc1ccc(Cl)cc1N1CC[NH+](CC(=O)N[C@@]2(C)CCS(=O)(=O)C2)CC1
InChIInChI=1S/C18H26ClN3O3S/c1-14-3-4-15(19)11-16(14)22-8-6-21(7-9-22)12-17(23)20-18(2)5-10-26(24,25)13-18/h3-4,11H,5-10,12-13H2,1-2H3,(H,20,23)/p+1/t18-/m0/s1
InChIKeyVTDIDVKWVRAPCU-SFHVURJKSA-O
MW400.95 g/mol
LogP0.05
Rot. Bonds4

About 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide

2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 8591193) has the molecular formula C18H27ClN3O3S+ and a molecular weight of 400.95 g/mol. Its IUPAC name is 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
PubChem CID8591193
Molecular FormulaC18H27ClN3O3S+
Molecular Weight400.95 g/mol
Exact Mass400.15
IUPAC Name2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
SMILESCc1ccc(Cl)cc1N1CC[NH+](CC(=O)N[C@@]2(C)CCS(=O)(=O)C2)CC1
InChIInChI=1S/C18H26ClN3O3S/c1-14-3-4-15(19)11-16(14)22-8-6-21(7-9-22)12-17(23)20-18(2)5-10-26(24,25)13-18/h3-4,11H,5-10,12-13H2,1-2H3,(H,20,23)/p+1/t18-/m0/s1
InChIKeyVTDIDVKWVRAPCU-SFHVURJKSA-O
XLogP0.05
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.95
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-(4-methylphenyl)acetamide
CID 8591261
2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 8591327
2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8591365
2-(2,5-dichlorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 95284133
2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-[(2-fluorophenyl)carbamoyl]acetamide
CID 8591211
2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 8591407
2-(4-chlorophenyl)sulfanyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 7816357
2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide
CID 8591052
2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 2452365
N-(4-chloro-2-methylphenyl)-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]acetamide
CID 18124417
2-(3,4-difluorophenyl)sulfanyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 8926497
2-(3,4-dichlorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 2555248

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide (CID 8591193) is 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide is Cc1ccc(Cl)cc1N1CC[NH+](CC(=O)N[C@@]2(C)CCS(=O)(=O)C2)CC1.
What is the InChIKey of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is VTDIDVKWVRAPCU-SFHVURJKSA-O. The full InChI is InChI=1S/C18H26ClN3O3S/c1-14-3-4-15(19)11-16(14)22-8-6-21(7-9-22)12-17(23)20-18(2)5-10-26(24,25)13-18/h3-4,11H,5-10,12-13H2,1-2H3,(H,20,23)/p+1/t18-/m0/s1.
What are the key properties of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide?
2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 400.95 g/mol, XLogP of 0.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 8591193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).