[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium

C15H19F3N3O4S+ — CID 9197489

IUPAC[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
SMILESC[NH+](CC(=O)Nc1ccc(F)c(F)c1F)CC(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H18F3N3O4S/c1-21(6-12(22)19-9-4-5-26(24,25)8-9)7-13(23)20-11-3-2-10(16)14(17)15(11)18/h2-3,9H,4-8H2,1H3,(H,19,22)(H,20,23)/p+1/t9-/m1/s1
InChIKeyPIKKDGBUVCQZOX-SECBINFHSA-O
MW394.40 g/mol
LogP-1.14
Rot. Bonds6

About [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium

[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium (PubChem CID 9197489) has the molecular formula C15H19F3N3O4S+ and a molecular weight of 394.40 g/mol. Its IUPAC name is [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium.

Molecular Properties

Compound Name[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
PubChem CID9197489
Molecular FormulaC15H19F3N3O4S+
Molecular Weight394.40 g/mol
Exact Mass394.10
IUPAC Name[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
SMILESC[NH+](CC(=O)Nc1ccc(F)c(F)c1F)CC(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H18F3N3O4S/c1-21(6-12(22)19-9-4-5-26(24,25)8-9)7-13(23)20-11-3-2-10(16)14(17)15(11)18/h2-3,9H,4-8H2,1H3,(H,19,22)(H,20,23)/p+1/t9-/m1/s1
InChIKeyPIKKDGBUVCQZOX-SECBINFHSA-O
XLogP-1.14
TPSA96.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 5-1.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methylazanium
CID 9222232
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium
CID 9251696
(2,4-dichlorophenyl)methyl-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methylazanium
CID 9196799
methyl-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197874
[2-(3,4-difluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197775
3-(N-acetyl-2,3,4-trifluoroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113135238
methyl-[[(2R)-oxan-2-yl]methyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197476
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-ethylazanium
CID 2549100
methyl-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 8551314
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197762
(4,6-diamino-1,3,5-triazin-2-yl)methyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9043075
N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(2,3,4-trifluorophenyl)oxamide
CID 108527127

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
The IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium (CID 9197489) is [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium.
What is the SMILES notation for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
The canonical SMILES for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium is C[NH+](CC(=O)Nc1ccc(F)c(F)c1F)CC(=O)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
The InChIKey is PIKKDGBUVCQZOX-SECBINFHSA-O. The full InChI is InChI=1S/C15H18F3N3O4S/c1-21(6-12(22)19-9-4-5-26(24,25)8-9)7-13(23)20-11-3-2-10(16)14(17)15(11)18/h2-3,9H,4-8H2,1H3,(H,19,22)(H,20,23)/p+1/t9-/m1/s1.
What are the key properties of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium has a molecular weight of 394.40 g/mol, XLogP of -1.14, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium is sourced from PubChem (CID 9197489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).