3-amino-N-(1,1-dioxothiolan-3-yl)-2,6-difluoro-N-methylbenzamide

C12H14F2N2O3S — CID 79773509

IUPAC3-amino-N-(1,1-dioxothiolan-3-yl)-2,6-difluoro-N-methylbenzamide
SMILESCN(C(=O)c1c(F)ccc(N)c1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H14F2N2O3S/c1-16(7-4-5-20(18,19)6-7)12(17)10-8(13)2-3-9(15)11(10)14/h2-3,7H,4-6,15H2,1H3
InChIKeyNDPHQHUWPQDJID-UHFFFAOYSA-N
MW304.32 g/mol
LogP0.81
Rot. Bonds2

About 3-amino-N-(1,1-dioxothiolan-3-yl)-2,6-difluoro-N-methylbenzamide

3-amino-N-(1,1-dioxothiolan-3-yl)-2,6-difluoro-N-methylbenzamide (PubChem CID 79773509) has the molecular formula C12H14F2N2O3S and a molecular weight of 304.32 g/mol. Its IUPAC name is 3-amino-N-(1,1-dioxothiolan-3-yl)-2,6-difluoro-N-methylbenzamide.

Molecular Properties

Compound Name3-amino-N-(1,1-dioxothiolan-3-yl)-2,6-difluoro-N-methylbenzamide
PubChem CID79773509
Molecular FormulaC12H14F2N2O3S
Molecular Weight304.32 g/mol
Exact Mass304.07
IUPAC Name3-amino-N-(1,1-dioxothiolan-3-yl)-2,6-difluoro-N-methylbenzamide
SMILESCN(C(=O)c1c(F)ccc(N)c1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H14F2N2O3S/c1-16(7-4-5-20(18,19)6-7)12(17)10-8(13)2-3-9(15)11(10)14/h2-3,7H,4-6,15H2,1H3
InChIKeyNDPHQHUWPQDJID-UHFFFAOYSA-N
XLogP0.81
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzamide
CID 63110270
1-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-1,1-dioxothiolan-3-yl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 27279993
3-amino-N-(1,1-dioxothiolan-3-yl)-2,6-difluorobenzamide
CID 79772868
5-amino-N-(1,1-dioxothiolan-3-yl)-2-fluoro-N,3-dimethylbenzamide
CID 103295992
N-(1,1-dioxothiolan-3-yl)-2,6-dimethoxy-N-methylbenzamide
CID 110755780
N-(1,1-dioxothiolan-3-yl)-2,3-difluoro-N-methylpyridine-4-carboxamide
CID 105380416
3-amino-2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide
CID 112575061
6-amino-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide
CID 62240492
2-amino-6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-fluorobenzoic acid
CID 83215739
N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(2,3,4-trifluorophenyl)oxamide
CID 108527127
N-[(3R)-1,1-dioxothiolan-3-yl]-N,4-dimethylbenzamide
CID 7430109
N-[(3-amino-2-fluorophenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 107347272

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1,1-dioxothiolan-3-yl)-2,6-difluoro-N-methylbenzamide?
The IUPAC name of 3-amino-N-(1,1-dioxothiolan-3-yl)-2,6-difluoro-N-methylbenzamide (CID 79773509) is 3-amino-N-(1,1-dioxothiolan-3-yl)-2,6-difluoro-N-methylbenzamide.
What is the SMILES notation for 3-amino-N-(1,1-dioxothiolan-3-yl)-2,6-difluoro-N-methylbenzamide?
The canonical SMILES for 3-amino-N-(1,1-dioxothiolan-3-yl)-2,6-difluoro-N-methylbenzamide is CN(C(=O)c1c(F)ccc(N)c1F)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-amino-N-(1,1-dioxothiolan-3-yl)-2,6-difluoro-N-methylbenzamide?
The InChIKey is NDPHQHUWPQDJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O3S/c1-16(7-4-5-20(18,19)6-7)12(17)10-8(13)2-3-9(15)11(10)14/h2-3,7H,4-6,15H2,1H3.
What are the key properties of 3-amino-N-(1,1-dioxothiolan-3-yl)-2,6-difluoro-N-methylbenzamide?
3-amino-N-(1,1-dioxothiolan-3-yl)-2,6-difluoro-N-methylbenzamide has a molecular weight of 304.32 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1,1-dioxothiolan-3-yl)-2,6-difluoro-N-methylbenzamide is sourced from PubChem (CID 79773509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).