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

C17H25ClN3O4S+ — CID 8587403

IUPACN-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
SMILESCOc1ccc(N2CC[NH+](CC(=O)N[C@H]3CS(=O)(=O)C[C@@H]3Cl)CC2)cc1
InChIInChI=1S/C17H24ClN3O4S/c1-25-14-4-2-13(3-5-14)21-8-6-20(7-9-21)10-17(22)19-16-12-26(23,24)11-15(16)18/h2-5,15-16H,6-12H2,1H3,(H,19,22)/p+1/t15-,16-/m0/s1
InChIKeyLYSSADLBNLNSIO-HOTGVXAUSA-O
MW402.92 g/mol
LogP-1.08
Rot. Bonds5

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

N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide (PubChem CID 8587403) has the molecular formula C17H25ClN3O4S+ and a molecular weight of 402.92 g/mol. Its IUPAC name is N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
PubChem CID8587403
Molecular FormulaC17H25ClN3O4S+
Molecular Weight402.92 g/mol
Exact Mass402.12
IUPAC NameN-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
SMILESCOc1ccc(N2CC[NH+](CC(=O)N[C@H]3CS(=O)(=O)C[C@@H]3Cl)CC2)cc1
InChIInChI=1S/C17H24ClN3O4S/c1-25-14-4-2-13(3-5-14)21-8-6-20(7-9-21)10-17(22)19-16-12-26(23,24)11-15(16)18/h2-5,15-16H,6-12H2,1H3,(H,19,22)/p+1/t15-,16-/m0/s1
InChIKeyLYSSADLBNLNSIO-HOTGVXAUSA-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': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 8704033
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
CID 8587401
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8687326
N-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)propanamide
CID 78910672
N-(cyclohexylcarbamoyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2655453
2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 7106994
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8587311
ethyl N-[2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]carbamate
CID 8587066
2-[4-(4-acetylphenyl)piperazin-1-yl]-N-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]acetamide
CID 8591601
N-(2-methoxyphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 7738758
N-(2,4-dichlorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2655419
N-(5-chloro-2-fluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8587427

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide (CID 8587403) is N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide is COc1ccc(N2CC[NH+](CC(=O)N[C@H]3CS(=O)(=O)C[C@@H]3Cl)CC2)cc1.
What is the InChIKey of N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide?
The InChIKey is LYSSADLBNLNSIO-HOTGVXAUSA-O. The full InChI is InChI=1S/C17H24ClN3O4S/c1-25-14-4-2-13(3-5-14)21-8-6-20(7-9-21)10-17(22)19-16-12-26(23,24)11-15(16)18/h2-5,15-16H,6-12H2,1H3,(H,19,22)/p+1/t15-,16-/m0/s1.
What are the key properties of N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide?
N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(4-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-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8587403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).