[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate

C17H21BrFNO5S — CID 55404773

IUPAC[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
SMILESCCCCN(C(=O)COC(=O)c1cc(F)ccc1Br)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H21BrFNO5S/c1-2-3-7-20(13-6-8-26(23,24)11-13)16(21)10-25-17(22)14-9-12(19)4-5-15(14)18/h4-5,9,13H,2-3,6-8,10-11H2,1H3
InChIKeyBDPVPVSZBGYJEV-UHFFFAOYSA-N
MW450.33 g/mol
LogP2.56
Rot. Bonds7

About [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate

[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate (PubChem CID 55404773) has the molecular formula C17H21BrFNO5S and a molecular weight of 450.33 g/mol. Its IUPAC name is [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate.

Molecular Properties

Compound Name[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
PubChem CID55404773
Molecular FormulaC17H21BrFNO5S
Molecular Weight450.33 g/mol
Exact Mass449.03
IUPAC Name[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
SMILESCCCCN(C(=O)COC(=O)c1cc(F)ccc1Br)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H21BrFNO5S/c1-2-3-7-20(13-6-8-26(23,24)11-13)16(21)10-25-17(22)14-9-12(19)4-5-15(14)18/h4-5,9,13H,2-3,6-8,10-11H2,1H3
InChIKeyBDPVPVSZBGYJEV-UHFFFAOYSA-N
XLogP2.56
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.33
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 3272637
[2-[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-hydroxybenzoate
CID 7866741
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 55521667
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 42974894
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 47008508
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-formylbenzoate
CID 55313471
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 55316517
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 6-chloro-2-methylquinoline-3-carboxylate
CID 46518872
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 46790068
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 43026800
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 2637989
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[2-(trifluoromethyl)phenoxy]acetamide
CID 134060267

Frequently Asked Questions

What is the IUPAC name of [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate?
The IUPAC name of [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate (CID 55404773) is [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate.
What is the SMILES notation for [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate?
The canonical SMILES for [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate is CCCCN(C(=O)COC(=O)c1cc(F)ccc1Br)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate?
The InChIKey is BDPVPVSZBGYJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrFNO5S/c1-2-3-7-20(13-6-8-26(23,24)11-13)16(21)10-25-17(22)14-9-12(19)4-5-15(14)18/h4-5,9,13H,2-3,6-8,10-11H2,1H3.
What are the key properties of [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate?
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate has a molecular weight of 450.33 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate is sourced from PubChem (CID 55404773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).