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

C16H22ClFN3O3S+ — CID 8704033

IUPACN-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
SMILESO=C(C[NH+]1CCN(c2ccc(F)cc2)CC1)N[C@H]1CS(=O)(=O)C[C@H]1Cl
InChIInChI=1S/C16H21ClFN3O3S/c17-14-10-25(23,24)11-15(14)19-16(22)9-20-5-7-21(8-6-20)13-3-1-12(18)2-4-13/h1-4,14-15H,5-11H2,(H,19,22)/p+1/t14-,15+/m1/s1
InChIKeyJTJPOXODVJWNCW-CABCVRRESA-O
MW390.89 g/mol
LogP-0.95
Rot. Bonds4

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

N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide (PubChem CID 8704033) has the molecular formula C16H22ClFN3O3S+ and a molecular weight of 390.89 g/mol. Its IUPAC name is N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
PubChem CID8704033
Molecular FormulaC16H22ClFN3O3S+
Molecular Weight390.89 g/mol
Exact Mass390.10
IUPAC NameN-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
SMILESO=C(C[NH+]1CCN(c2ccc(F)cc2)CC1)N[C@H]1CS(=O)(=O)C[C@H]1Cl
InChIInChI=1S/C16H21ClFN3O3S/c17-14-10-25(23,24)11-15(14)19-16(22)9-20-5-7-21(8-6-20)13-3-1-12(18)2-4-13/h1-4,14-15H,5-11H2,(H,19,22)/p+1/t14-,15+/m1/s1
InChIKeyJTJPOXODVJWNCW-CABCVRRESA-O
XLogP-0.95
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 5-0.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8587403
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8687326
N-(3,5-dichlorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 6958471
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
CID 8587401
N-(4-acetamidophenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 8704189
2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 2478164
N'-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetyl]benzohydrazide
CID 8703830
N-[(1R)-1-(4-bromophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 8704017
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 8704097
N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 7022975
2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 8691283
2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 6978065

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide (CID 8704033) is N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide is O=C(C[NH+]1CCN(c2ccc(F)cc2)CC1)N[C@H]1CS(=O)(=O)C[C@H]1Cl.
What is the InChIKey of N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide?
The InChIKey is JTJPOXODVJWNCW-CABCVRRESA-O. The full InChI is InChI=1S/C16H21ClFN3O3S/c17-14-10-25(23,24)11-15(14)19-16(22)9-20-5-7-21(8-6-20)13-3-1-12(18)2-4-13/h1-4,14-15H,5-11H2,(H,19,22)/p+1/t14-,15+/m1/s1.
What are the key properties of N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide?
N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide has a molecular weight of 390.89 g/mol, XLogP of -0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8704033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).