3-(difluoromethoxy)-N-(1,1-dioxothiolan-3-yl)benzamide

C12H13F2NO4S — CID 18109657

IUPAC3-(difluoromethoxy)-N-(1,1-dioxothiolan-3-yl)benzamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1cccc(OC(F)F)c1
InChIInChI=1S/C12H13F2NO4S/c13-12(14)19-10-3-1-2-8(6-10)11(16)15-9-4-5-20(17,18)7-9/h1-3,6,9,12H,4-5,7H2,(H,15,16)
InChIKeyZPOMIAGRJHDLFS-UHFFFAOYSA-N
MW305.30 g/mol
LogP1.20
Rot. Bonds4

About 3-(difluoromethoxy)-N-(1,1-dioxothiolan-3-yl)benzamide

3-(difluoromethoxy)-N-(1,1-dioxothiolan-3-yl)benzamide (PubChem CID 18109657) has the molecular formula C12H13F2NO4S and a molecular weight of 305.30 g/mol. Its IUPAC name is 3-(difluoromethoxy)-N-(1,1-dioxothiolan-3-yl)benzamide.

Molecular Properties

Compound Name3-(difluoromethoxy)-N-(1,1-dioxothiolan-3-yl)benzamide
PubChem CID18109657
Molecular FormulaC12H13F2NO4S
Molecular Weight305.30 g/mol
Exact Mass305.05
IUPAC Name3-(difluoromethoxy)-N-(1,1-dioxothiolan-3-yl)benzamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1cccc(OC(F)F)c1
InChIInChI=1S/C12H13F2NO4S/c13-12(14)19-10-3-1-2-8(6-10)11(16)15-9-4-5-20(17,18)7-9/h1-3,6,9,12H,4-5,7H2,(H,15,16)
InChIKeyZPOMIAGRJHDLFS-UHFFFAOYSA-N
XLogP1.20
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-3-[(4-fluorophenyl)methoxy]benzamide
CID 51925377
3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259712
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
methyl 3-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl]oxybenzoate
CID 8639967
N-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-3-phenoxybenzamide
CID 51417817
3-(dimethylamino)-N-(1,1-dioxothiolan-3-yl)benzamide
CID 51240308
3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)benzamide
CID 43156321
N-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methylphenyl)benzamide
CID 95741050
N-[(3S)-1,1-dioxothiolan-3-yl]-4-propan-2-yloxybenzamide
CID 7164305
N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 7346492
N-[3-(cyclopropylamino)propyl]-3-(difluoromethoxy)benzamide
CID 43596336
2-[[3-(difluoromethoxy)phenyl]methyl-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 47088151

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-N-(1,1-dioxothiolan-3-yl)benzamide?
The IUPAC name of 3-(difluoromethoxy)-N-(1,1-dioxothiolan-3-yl)benzamide (CID 18109657) is 3-(difluoromethoxy)-N-(1,1-dioxothiolan-3-yl)benzamide.
What is the SMILES notation for 3-(difluoromethoxy)-N-(1,1-dioxothiolan-3-yl)benzamide?
The canonical SMILES for 3-(difluoromethoxy)-N-(1,1-dioxothiolan-3-yl)benzamide is O=C(NC1CCS(=O)(=O)C1)c1cccc(OC(F)F)c1.
What is the InChIKey of 3-(difluoromethoxy)-N-(1,1-dioxothiolan-3-yl)benzamide?
The InChIKey is ZPOMIAGRJHDLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO4S/c13-12(14)19-10-3-1-2-8(6-10)11(16)15-9-4-5-20(17,18)7-9/h1-3,6,9,12H,4-5,7H2,(H,15,16).
What are the key properties of 3-(difluoromethoxy)-N-(1,1-dioxothiolan-3-yl)benzamide?
3-(difluoromethoxy)-N-(1,1-dioxothiolan-3-yl)benzamide has a molecular weight of 305.30 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-N-(1,1-dioxothiolan-3-yl)benzamide is sourced from PubChem (CID 18109657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).