2-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide

C16H20BrFN2O4S — CID 86878314

IUPAC2-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide
SMILESCC(NC(=O)Cc1ccc(F)c(Br)c1)C(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C16H20BrFN2O4S/c1-10(16(22)19-8-12-4-5-25(23,24)9-12)20-15(21)7-11-2-3-14(18)13(17)6-11/h2-3,6,10,12H,4-5,7-9H2,1H3,(H,19,22)(H,20,21)
InChIKeyIJVFOJLHAHZPOO-UHFFFAOYSA-N
MW435.32 g/mol
LogP1.19
Rot. Bonds6

About 2-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide

2-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide (PubChem CID 86878314) has the molecular formula C16H20BrFN2O4S and a molecular weight of 435.32 g/mol. Its IUPAC name is 2-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide.

Molecular Properties

Compound Name2-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide
PubChem CID86878314
Molecular FormulaC16H20BrFN2O4S
Molecular Weight435.32 g/mol
Exact Mass434.03
IUPAC Name2-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide
SMILESCC(NC(=O)Cc1ccc(F)c(Br)c1)C(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C16H20BrFN2O4S/c1-10(16(22)19-8-12-4-5-25(23,24)9-12)20-15(21)7-11-2-3-14(18)13(17)6-11/h2-3,6,10,12H,4-5,7-9H2,1H3,(H,19,22)(H,20,21)
InChIKeyIJVFOJLHAHZPOO-UHFFFAOYSA-N
XLogP1.19
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.32
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide with MolForge

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Related Compounds

2-bromo-5-chloro-N-[1-[(1,1-dioxothiolan-3-yl)methylamino]-1-oxopropan-2-yl]benzamide
CID 86878319
2-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]propanoic acid
CID 119225524
2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide
CID 107904735
1-(3-bromo-4-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine
CID 105111662
1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-methylurea
CID 94179740
2-(3-bromo-4-fluorophenyl)-N-(1-hydroxypropan-2-yl)acetamide
CID 78905509
(2R)-2-(3-chlorophenoxy)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide
CID 94006431
3-(2-bromophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide
CID 47282656
4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-fluorobenzamide
CID 60731815
(2S)-2-amino-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide
CID 51892168
3-[(1,1-dioxothiolan-3-yl)methylamino]-2-methyl-3-oxopropanoic acid
CID 114897762
4-chloro-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-fluorobenzamide
CID 94006526

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide?
The IUPAC name of 2-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide (CID 86878314) is 2-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide.
What is the SMILES notation for 2-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide?
The canonical SMILES for 2-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide is CC(NC(=O)Cc1ccc(F)c(Br)c1)C(=O)NCC1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide?
The InChIKey is IJVFOJLHAHZPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrFN2O4S/c1-10(16(22)19-8-12-4-5-25(23,24)9-12)20-15(21)7-11-2-3-14(18)13(17)6-11/h2-3,6,10,12H,4-5,7-9H2,1H3,(H,19,22)(H,20,21).
What are the key properties of 2-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide?
2-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide has a molecular weight of 435.32 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide is sourced from PubChem (CID 86878314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).