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

C14H13F2NO3S — CID 62661773

IUPACN-(1,1-dioxothiolan-3-yl)-2,3-difluoro-N-prop-2-ynylbenzamide
SMILESC#CCN(C(=O)c1cccc(F)c1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H13F2NO3S/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
InChIKeyDRISNYZVGKNLBR-UHFFFAOYSA-N
MW313.32 g/mol
LogP1.23
Rot. Bonds3

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

N-(1,1-dioxothiolan-3-yl)-2,3-difluoro-N-prop-2-ynylbenzamide (PubChem CID 62661773) has the molecular formula C14H13F2NO3S and a molecular weight of 313.32 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2,3-difluoro-N-prop-2-ynylbenzamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2,3-difluoro-N-prop-2-ynylbenzamide
PubChem CID62661773
Molecular FormulaC14H13F2NO3S
Molecular Weight313.32 g/mol
Exact Mass313.06
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2,3-difluoro-N-prop-2-ynylbenzamide
SMILESC#CCN(C(=O)c1cccc(F)c1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H13F2NO3S/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
InChIKeyDRISNYZVGKNLBR-UHFFFAOYSA-N
XLogP1.23
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 51.23
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

3-bromo-N-(1,1-dioxothiolan-3-yl)-2-fluoro-N-prop-2-ynylbenzamide
CID 106547010
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
2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]benzamide
CID 40643577
N-(1,1-dioxothiolan-3-yl)-6-methyl-4-oxo-N-prop-2-ynyl-1H-pyridine-3-carboxamide
CID 103717714
N-[(3R)-1,1-dioxothiolan-3-yl]-2-fluoro-N-(naphthalen-1-ylmethyl)benzamide
CID 40851294
N-(1,1-dioxothiolan-3-yl)-3-oxo-N-prop-2-ynylbutanamide
CID 54876509
N-butyl-N-(1,1-dioxothiolan-3-yl)-2,6-difluorobenzamide
CID 18573594
N-cyclopropyl-N-ethyl-2,3-difluorobenzamide
CID 62649850
3-bromo-N-(1,1-dioxothiolan-3-yl)-4-methyl-N-prop-2-ynylbenzamide
CID 79466192
N-[2-[acetyl-(1,1-dioxothiolan-3-yl)amino]ethyl]-3-fluorobenzamide
CID 113056033
N-[(3S)-1,1-dioxothiolan-3-yl]-2-fluoro-N-(furan-2-ylmethyl)benzamide
CID 7379163

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2,3-difluoro-N-prop-2-ynylbenzamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2,3-difluoro-N-prop-2-ynylbenzamide (CID 62661773) is N-(1,1-dioxothiolan-3-yl)-2,3-difluoro-N-prop-2-ynylbenzamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2,3-difluoro-N-prop-2-ynylbenzamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2,3-difluoro-N-prop-2-ynylbenzamide is C#CCN(C(=O)c1cccc(F)c1F)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2,3-difluoro-N-prop-2-ynylbenzamide?
The InChIKey is DRISNYZVGKNLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO3S/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 N-(1,1-dioxothiolan-3-yl)-2,3-difluoro-N-prop-2-ynylbenzamide?
N-(1,1-dioxothiolan-3-yl)-2,3-difluoro-N-prop-2-ynylbenzamide has a molecular weight of 313.32 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2,3-difluoro-N-prop-2-ynylbenzamide is sourced from PubChem (CID 62661773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).