3-(2,2-difluoroethanimidoyl)-4-[3-(difluoromethoxy)anilino]-N-(3-methyl-1,1-dioxothietan-3-yl)benzamide

C20H19F4N3O4S — CID 166858508

IUPAC3-(2,2-difluoroethanimidoyl)-4-[3-(difluoromethoxy)anilino]-N-(3-methyl-1,1-dioxothietan-3-yl)benzamide
SMILES[H]/N=C(/c1cc(C(=O)NC2(C)CS(=O)(=O)C2)ccc1Nc1cccc(OC(F)F)c1)C(F)F
InChIInChI=1S/C20H19F4N3O4S/c1-20(9-32(29,30)10-20)27-18(28)11-5-6-15(14(7-11)16(25)17(21)22)26-12-3-2-4-13(8-12)31-19(23)24/h2-8,17,19,25-26H,9-10H2,1H3,(H,27,28)/b25-16-
InChIKeyATARFUGOPBSTKY-XYGWBWBKSA-N
MW473.45 g/mol
LogP3.58
Rot. Bonds8

About 3-(2,2-difluoroethanimidoyl)-4-[3-(difluoromethoxy)anilino]-N-(3-methyl-1,1-dioxothietan-3-yl)benzamide

3-(2,2-difluoroethanimidoyl)-4-[3-(difluoromethoxy)anilino]-N-(3-methyl-1,1-dioxothietan-3-yl)benzamide (PubChem CID 166858508) has the molecular formula C20H19F4N3O4S and a molecular weight of 473.45 g/mol. Its IUPAC name is 3-(2,2-difluoroethanimidoyl)-4-[3-(difluoromethoxy)anilino]-N-(3-methyl-1,1-dioxothietan-3-yl)benzamide.

Molecular Properties

Compound Name3-(2,2-difluoroethanimidoyl)-4-[3-(difluoromethoxy)anilino]-N-(3-methyl-1,1-dioxothietan-3-yl)benzamide
PubChem CID166858508
Molecular FormulaC20H19F4N3O4S
Molecular Weight473.45 g/mol
Exact Mass473.10
IUPAC Name3-(2,2-difluoroethanimidoyl)-4-[3-(difluoromethoxy)anilino]-N-(3-methyl-1,1-dioxothietan-3-yl)benzamide
SMILES[H]/N=C(/c1cc(C(=O)NC2(C)CS(=O)(=O)C2)ccc1Nc1cccc(OC(F)F)c1)C(F)F
InChIInChI=1S/C20H19F4N3O4S/c1-20(9-32(29,30)10-20)27-18(28)11-5-6-15(14(7-11)16(25)17(21)22)26-12-3-2-4-13(8-12)31-19(23)24/h2-8,17,19,25-26H,9-10H2,1H3,(H,27,28)/b25-16-
InChIKeyATARFUGOPBSTKY-XYGWBWBKSA-N
XLogP3.58
TPSA108.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.45
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-(2,2-difluoroethanimidoyl)-4-[3-(difluoromethoxy)anilino]-N-(3-methyl-1,1-dioxothietan-3-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[5-(difluoromethoxy)-3-pyridinyl]amino]-N-(3-methyl-1-oxothietan-3-yl)-3-(2-methylpropanimidoyl)benzamide
CID 162359446
3-carbonimidiodidoyl-4-[3-(difluoromethoxy)anilino]benzoic acid
CID 162359613
3-[(2S)-butan-2-yl]-1-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxobenzimidazole-5-carboxamide
CID 163200523
4-[3-(difluoromethoxy)anilino]-3-(4-hydroxyoxane-4-carboximidoyl)benzaldehyde
CID 162359645
(4-fluorophenyl) 2-[3-(difluoromethoxy)anilino]-5-formylbenzenecarboximidate
CID 162359503
3-[3-(difluoromethoxy)phenyl]-1-(3,3-dimethylcyclobutyl)-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide
CID 162359274
1'-[3-(difluoromethoxy)phenyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2'-oxospiro[cyclopentane-1,3'-indole]-5'-carboxamide
CID 163200744
N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxo-3-propan-2-yl-1-(3-propan-2-yloxyphenyl)benzimidazole-5-carboxamide
CID 163242183
6-carbamimidoyl-N-(3-propan-2-yloxyphenyl)naphthalene-2-carboxamide
CID 11473486
6-[3-(difluoromethoxy)anilino]-5-(2-methylpropanimidoyl)pyridine-3-carbaldehyde;N,3-dimethyl-1-oxothiolan-3-amine
CID 162359506
1-cyclopropyl-3-[3-(difluoromethoxy)phenyl]-4-fluoro-N-(3-methyl-1,1-dioxothietan-3-yl)indazole-6-carboxamide
CID 166854591
1-butan-2-yl-3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide
CID 162359399

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethanimidoyl)-4-[3-(difluoromethoxy)anilino]-N-(3-methyl-1,1-dioxothietan-3-yl)benzamide?
The IUPAC name of 3-(2,2-difluoroethanimidoyl)-4-[3-(difluoromethoxy)anilino]-N-(3-methyl-1,1-dioxothietan-3-yl)benzamide (CID 166858508) is 3-(2,2-difluoroethanimidoyl)-4-[3-(difluoromethoxy)anilino]-N-(3-methyl-1,1-dioxothietan-3-yl)benzamide.
What is the SMILES notation for 3-(2,2-difluoroethanimidoyl)-4-[3-(difluoromethoxy)anilino]-N-(3-methyl-1,1-dioxothietan-3-yl)benzamide?
The canonical SMILES for 3-(2,2-difluoroethanimidoyl)-4-[3-(difluoromethoxy)anilino]-N-(3-methyl-1,1-dioxothietan-3-yl)benzamide is [H]/N=C(/c1cc(C(=O)NC2(C)CS(=O)(=O)C2)ccc1Nc1cccc(OC(F)F)c1)C(F)F.
What is the InChIKey of 3-(2,2-difluoroethanimidoyl)-4-[3-(difluoromethoxy)anilino]-N-(3-methyl-1,1-dioxothietan-3-yl)benzamide?
The InChIKey is ATARFUGOPBSTKY-XYGWBWBKSA-N. The full InChI is InChI=1S/C20H19F4N3O4S/c1-20(9-32(29,30)10-20)27-18(28)11-5-6-15(14(7-11)16(25)17(21)22)26-12-3-2-4-13(8-12)31-19(23)24/h2-8,17,19,25-26H,9-10H2,1H3,(H,27,28)/b25-16-.
What are the key properties of 3-(2,2-difluoroethanimidoyl)-4-[3-(difluoromethoxy)anilino]-N-(3-methyl-1,1-dioxothietan-3-yl)benzamide?
3-(2,2-difluoroethanimidoyl)-4-[3-(difluoromethoxy)anilino]-N-(3-methyl-1,1-dioxothietan-3-yl)benzamide has a molecular weight of 473.45 g/mol, XLogP of 3.58, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethanimidoyl)-4-[3-(difluoromethoxy)anilino]-N-(3-methyl-1,1-dioxothietan-3-yl)benzamide is sourced from PubChem (CID 166858508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).