3-bromo-N-(1,1-dioxothiolan-3-yl)-4-methyl-N-prop-2-ynylbenzamide

C15H16BrNO3S — CID 79466192

IUPAC3-bromo-N-(1,1-dioxothiolan-3-yl)-4-methyl-N-prop-2-ynylbenzamide
SMILESC#CCN(C(=O)c1ccc(C)c(Br)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H16BrNO3S/c1-3-7-17(13-6-8-21(19,20)10-13)15(18)12-5-4-11(2)14(16)9-12/h1,4-5,9,13H,6-8,10H2,2H3
InChIKeyMFJVUFCTFIECMV-UHFFFAOYSA-N
MW370.27 g/mol
LogP2.02
Rot. Bonds3

About 3-bromo-N-(1,1-dioxothiolan-3-yl)-4-methyl-N-prop-2-ynylbenzamide

3-bromo-N-(1,1-dioxothiolan-3-yl)-4-methyl-N-prop-2-ynylbenzamide (PubChem CID 79466192) has the molecular formula C15H16BrNO3S and a molecular weight of 370.27 g/mol. Its IUPAC name is 3-bromo-N-(1,1-dioxothiolan-3-yl)-4-methyl-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name3-bromo-N-(1,1-dioxothiolan-3-yl)-4-methyl-N-prop-2-ynylbenzamide
PubChem CID79466192
Molecular FormulaC15H16BrNO3S
Molecular Weight370.27 g/mol
Exact Mass369.00
IUPAC Name3-bromo-N-(1,1-dioxothiolan-3-yl)-4-methyl-N-prop-2-ynylbenzamide
SMILESC#CCN(C(=O)c1ccc(C)c(Br)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H16BrNO3S/c1-3-7-17(13-6-8-21(19,20)10-13)15(18)12-5-4-11(2)14(16)9-12/h1,4-5,9,13H,6-8,10H2,2H3
InChIKeyMFJVUFCTFIECMV-UHFFFAOYSA-N
XLogP2.02
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.27
LogP ≤ 52.02
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

5-bromo-N-(1,1-dioxothiolan-3-yl)-4-methyl-N-prop-2-ynylthiophene-2-carboxamide
CID 79948140
2-bromo-4-chloro-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylbenzamide
CID 103764437
3-bromo-N-(1,1-dioxothiolan-3-yl)-2-fluoro-N-prop-2-ynylbenzamide
CID 106547010
N-(1,1-dioxothiolan-3-yl)-6-methyl-4-oxo-N-prop-2-ynyl-1H-pyridine-3-carboxamide
CID 103717714
3-bromo-N-(cyclopropylmethyl)-4-methyl-N-prop-2-ynylbenzamide
CID 113330065
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzamide
CID 7259541
2-bromo-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpyridine-3-carboxamide
CID 103754831
3-bromo-4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)benzamide
CID 107999423
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylbenzamide
CID 7259739
N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpropanamide
CID 63374585
N-(1,1-dioxothiolan-3-yl)-2,3-difluoro-N-prop-2-ynylbenzamide
CID 62661773
3-(diethylsulfamoyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-4-methylbenzamide
CID 97028486

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1,1-dioxothiolan-3-yl)-4-methyl-N-prop-2-ynylbenzamide?
The IUPAC name of 3-bromo-N-(1,1-dioxothiolan-3-yl)-4-methyl-N-prop-2-ynylbenzamide (CID 79466192) is 3-bromo-N-(1,1-dioxothiolan-3-yl)-4-methyl-N-prop-2-ynylbenzamide.
What is the SMILES notation for 3-bromo-N-(1,1-dioxothiolan-3-yl)-4-methyl-N-prop-2-ynylbenzamide?
The canonical SMILES for 3-bromo-N-(1,1-dioxothiolan-3-yl)-4-methyl-N-prop-2-ynylbenzamide is C#CCN(C(=O)c1ccc(C)c(Br)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-bromo-N-(1,1-dioxothiolan-3-yl)-4-methyl-N-prop-2-ynylbenzamide?
The InChIKey is MFJVUFCTFIECMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO3S/c1-3-7-17(13-6-8-21(19,20)10-13)15(18)12-5-4-11(2)14(16)9-12/h1,4-5,9,13H,6-8,10H2,2H3.
What are the key properties of 3-bromo-N-(1,1-dioxothiolan-3-yl)-4-methyl-N-prop-2-ynylbenzamide?
3-bromo-N-(1,1-dioxothiolan-3-yl)-4-methyl-N-prop-2-ynylbenzamide has a molecular weight of 370.27 g/mol, XLogP of 2.02, 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)-4-methyl-N-prop-2-ynylbenzamide is sourced from PubChem (CID 79466192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).