3-bromo-N-(1,1-dioxothiolan-3-yl)-2-fluoro-N-prop-2-ynylbenzamide

C14H13BrFNO3S — CID 106547010

IUPAC3-bromo-N-(1,1-dioxothiolan-3-yl)-2-fluoro-N-prop-2-ynylbenzamide
SMILESC#CCN(C(=O)c1cccc(Br)c1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H13BrFNO3S/c1-2-7-17(10-6-8-21(19,20)9-10)14(18)11-4-3-5-12(15)13(11)16/h1,3-5,10H,6-9H2
InChIKeyBXKVDQYOIHGFCU-UHFFFAOYSA-N
MW374.23 g/mol
LogP1.85
Rot. Bonds3

About 3-bromo-N-(1,1-dioxothiolan-3-yl)-2-fluoro-N-prop-2-ynylbenzamide

3-bromo-N-(1,1-dioxothiolan-3-yl)-2-fluoro-N-prop-2-ynylbenzamide (PubChem CID 106547010) has the molecular formula C14H13BrFNO3S and a molecular weight of 374.23 g/mol. Its IUPAC name is 3-bromo-N-(1,1-dioxothiolan-3-yl)-2-fluoro-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name3-bromo-N-(1,1-dioxothiolan-3-yl)-2-fluoro-N-prop-2-ynylbenzamide
PubChem CID106547010
Molecular FormulaC14H13BrFNO3S
Molecular Weight374.23 g/mol
Exact Mass372.98
IUPAC Name3-bromo-N-(1,1-dioxothiolan-3-yl)-2-fluoro-N-prop-2-ynylbenzamide
SMILESC#CCN(C(=O)c1cccc(Br)c1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H13BrFNO3S/c1-2-7-17(10-6-8-21(19,20)9-10)14(18)11-4-3-5-12(15)13(11)16/h1,3-5,10H,6-9H2
InChIKeyBXKVDQYOIHGFCU-UHFFFAOYSA-N
XLogP1.85
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2,3-difluoro-N-prop-2-ynylbenzamide
CID 62661773
2-bromo-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpyridine-3-carboxamide
CID 103754831
2-bromo-4-chloro-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylbenzamide
CID 103764437
3-bromo-N-(1,1-dioxothiolan-3-yl)-4-methyl-N-prop-2-ynylbenzamide
CID 79466192
2-bromo-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide
CID 78771506
N-(1,1-dioxothiolan-3-yl)-6-methyl-4-oxo-N-prop-2-ynyl-1H-pyridine-3-carboxamide
CID 103717714
5-bromo-N-(1,1-dioxothiolan-3-yl)-4-methyl-N-prop-2-ynylthiophene-2-carboxamide
CID 79948140
2-bromo-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 78824875
3-bromo-N-cyclohexyl-2-fluoro-N-(2-hydroxyethyl)benzamide
CID 106547829
N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpropanamide
CID 63374585
3-bromo-2-fluoro-N-(2-hydroxyethyl)-N-(1-methylpiperidin-4-yl)benzamide
CID 107952170
2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]benzamide
CID 40643577

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1,1-dioxothiolan-3-yl)-2-fluoro-N-prop-2-ynylbenzamide?
The IUPAC name of 3-bromo-N-(1,1-dioxothiolan-3-yl)-2-fluoro-N-prop-2-ynylbenzamide (CID 106547010) is 3-bromo-N-(1,1-dioxothiolan-3-yl)-2-fluoro-N-prop-2-ynylbenzamide.
What is the SMILES notation for 3-bromo-N-(1,1-dioxothiolan-3-yl)-2-fluoro-N-prop-2-ynylbenzamide?
The canonical SMILES for 3-bromo-N-(1,1-dioxothiolan-3-yl)-2-fluoro-N-prop-2-ynylbenzamide is C#CCN(C(=O)c1cccc(Br)c1F)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-bromo-N-(1,1-dioxothiolan-3-yl)-2-fluoro-N-prop-2-ynylbenzamide?
The InChIKey is BXKVDQYOIHGFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO3S/c1-2-7-17(10-6-8-21(19,20)9-10)14(18)11-4-3-5-12(15)13(11)16/h1,3-5,10H,6-9H2.
What are the key properties of 3-bromo-N-(1,1-dioxothiolan-3-yl)-2-fluoro-N-prop-2-ynylbenzamide?
3-bromo-N-(1,1-dioxothiolan-3-yl)-2-fluoro-N-prop-2-ynylbenzamide has a molecular weight of 374.23 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1,1-dioxothiolan-3-yl)-2-fluoro-N-prop-2-ynylbenzamide is sourced from PubChem (CID 106547010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).