N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide

C17H25ClN3O4S+ — CID 8687326

IUPACN-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
SMILESCOc1ccccc1N1CC[NH+](CC(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2Cl)CC1
InChIInChI=1S/C17H24ClN3O4S/c1-25-16-5-3-2-4-15(16)21-8-6-20(7-9-21)10-17(22)19-14-12-26(23,24)11-13(14)18/h2-5,13-14H,6-12H2,1H3,(H,19,22)/p+1/t13-,14+/m0/s1
InChIKeyJQZVHRLBPRWTFI-UONOGXRCSA-O
MW402.92 g/mol
LogP-1.08
Rot. Bonds5

About N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide

N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide (PubChem CID 8687326) has the molecular formula C17H25ClN3O4S+ and a molecular weight of 402.92 g/mol. Its IUPAC name is N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
PubChem CID8687326
Molecular FormulaC17H25ClN3O4S+
Molecular Weight402.92 g/mol
Exact Mass402.12
IUPAC NameN-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
SMILESCOc1ccccc1N1CC[NH+](CC(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2Cl)CC1
InChIInChI=1S/C17H24ClN3O4S/c1-25-16-5-3-2-4-15(16)21-8-6-20(7-9-21)10-17(22)19-14-12-26(23,24)11-13(14)18/h2-5,13-14H,6-12H2,1H3,(H,19,22)/p+1/t13-,14+/m0/s1
InChIKeyJQZVHRLBPRWTFI-UONOGXRCSA-O
XLogP-1.08
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.92
LogP ≤ 5-1.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 8687877
N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 8704033
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 11931729
N-[(1S)-1-(2-chlorophenyl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8687260
N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
CID 8725790
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8687120
N-(4-bromophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2653629
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9249256
2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 8687474
2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 2685021
2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-phenylbutyl]acetamide
CID 9346067
2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2-methylpropylcarbamoyl)acetamide
CID 8687005

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide (CID 8687326) is N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide is COc1ccccc1N1CC[NH+](CC(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2Cl)CC1.
What is the InChIKey of N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide?
The InChIKey is JQZVHRLBPRWTFI-UONOGXRCSA-O. The full InChI is InChI=1S/C17H24ClN3O4S/c1-25-16-5-3-2-4-15(16)21-8-6-20(7-9-21)10-17(22)19-14-12-26(23,24)11-13(14)18/h2-5,13-14H,6-12H2,1H3,(H,19,22)/p+1/t13-,14+/m0/s1.
What are the key properties of N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide?
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide has a molecular weight of 402.92 g/mol, XLogP of -1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8687326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).