N-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-3-fluorobenzamide

C15H19FN2O4S — CID 112994249

IUPACN-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-3-fluorobenzamide
SMILESCCN(C(=O)CNC(=O)c1cccc(F)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H19FN2O4S/c1-2-18(13-6-7-23(21,22)10-13)14(19)9-17-15(20)11-4-3-5-12(16)8-11/h3-5,8,13H,2,6-7,9-10H2,1H3,(H,17,20)
InChIKeyAUKJJJDHJISSAV-UHFFFAOYSA-N
MW342.39 g/mol
LogP0.59
Rot. Bonds5

About N-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-3-fluorobenzamide

N-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-3-fluorobenzamide (PubChem CID 112994249) has the molecular formula C15H19FN2O4S and a molecular weight of 342.39 g/mol. Its IUPAC name is N-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-3-fluorobenzamide
PubChem CID112994249
Molecular FormulaC15H19FN2O4S
Molecular Weight342.39 g/mol
Exact Mass342.10
IUPAC NameN-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-3-fluorobenzamide
SMILESCCN(C(=O)CNC(=O)c1cccc(F)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H19FN2O4S/c1-2-18(13-6-7-23(21,22)10-13)14(19)9-17-15(20)11-4-3-5-12(16)8-11/h3-5,8,13H,2,6-7,9-10H2,1H3,(H,17,20)
InChIKeyAUKJJJDHJISSAV-UHFFFAOYSA-N
XLogP0.59
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-3-methylbenzamide
CID 112994246
N-[2-[acetyl-(1,1-dioxothiolan-3-yl)amino]ethyl]-3-fluorobenzamide
CID 113056033
2-chloro-N-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]benzamide
CID 112994270
N-[4-[(1,1-dioxothiolan-3-yl)-methylamino]phenyl]-3-fluorobenzamide
CID 112983863
2-(3-acetylanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 78821733
N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3-fluorobenzamide
CID 25471531
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(4-fluoro-2-methylphenyl)sulfonylamino]acetamide
CID 112994308
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 8013835
2-(2-chloro-6-fluoroanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 99838006
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
CID 18573581
N-butyl-N-(1,1-dioxothiolan-3-yl)-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide
CID 55870957
N-(2,6-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108950205

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-3-fluorobenzamide?
The IUPAC name of N-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-3-fluorobenzamide (CID 112994249) is N-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-3-fluorobenzamide.
What is the SMILES notation for N-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-3-fluorobenzamide?
The canonical SMILES for N-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-3-fluorobenzamide is CCN(C(=O)CNC(=O)c1cccc(F)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-3-fluorobenzamide?
The InChIKey is AUKJJJDHJISSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O4S/c1-2-18(13-6-7-23(21,22)10-13)14(19)9-17-15(20)11-4-3-5-12(16)8-11/h3-5,8,13H,2,6-7,9-10H2,1H3,(H,17,20).
What are the key properties of N-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-3-fluorobenzamide?
N-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-3-fluorobenzamide has a molecular weight of 342.39 g/mol, XLogP of 0.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-3-fluorobenzamide is sourced from PubChem (CID 112994249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).