2-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide

C16H21BrFN3O4S — CID 4967633

IUPAC2-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCCN(CC(=O)Nc1ccc(Br)cc1F)CC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C16H21BrFN3O4S/c1-2-21(8-15(22)19-12-5-6-26(24,25)10-12)9-16(23)20-14-4-3-11(17)7-13(14)18/h3-4,7,12H,2,5-6,8-10H2,1H3,(H,19,22)(H,20,23)
InChIKeyBFKLKWFNABOGNU-UHFFFAOYSA-N
MW450.33 g/mol
LogP1.15
Rot. Bonds7

About 2-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide

2-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 4967633) has the molecular formula C16H21BrFN3O4S and a molecular weight of 450.33 g/mol. Its IUPAC name is 2-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID4967633
Molecular FormulaC16H21BrFN3O4S
Molecular Weight450.33 g/mol
Exact Mass449.04
IUPAC Name2-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCCN(CC(=O)Nc1ccc(Br)cc1F)CC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C16H21BrFN3O4S/c1-2-21(8-15(22)19-12-5-6-26(24,25)10-12)9-16(23)20-14-4-3-11(17)7-13(14)18/h3-4,7,12H,2,5-6,8-10H2,1H3,(H,19,22)(H,20,23)
InChIKeyBFKLKWFNABOGNU-UHFFFAOYSA-N
XLogP1.15
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.33
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide (CID 4967633) is 2-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide is CCN(CC(=O)Nc1ccc(Br)cc1F)CC(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is BFKLKWFNABOGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFN3O4S/c1-2-21(8-15(22)19-12-5-6-26(24,25)10-12)9-16(23)20-14-4-3-11(17)7-13(14)18/h3-4,7,12H,2,5-6,8-10H2,1H3,(H,19,22)(H,20,23).
What are the key properties of 2-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide?
2-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 450.33 g/mol, XLogP of 1.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 4967633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).