2-chloro-N-(2,2-difluoroethyl)-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzamide

C14H12ClF3N4O3S — CID 175543996

IUPAC2-chloro-N-(2,2-difluoroethyl)-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzamide
SMILESCn1c(=S)n(C)c(=O)n(-c2cc(C(=O)NCC(F)F)c(Cl)cc2F)c1=O
InChIInChI=1S/C14H12ClF3N4O3S/c1-20-12(24)22(13(25)21(2)14(20)26)9-3-6(7(15)4-8(9)16)11(23)19-5-10(17)18/h3-4,10H,5H2,1-2H3,(H,19,23)
InChIKeyHSGSEZOKAASSNP-UHFFFAOYSA-N
MW408.79 g/mol
LogP1.39
Rot. Bonds4

About 2-chloro-N-(2,2-difluoroethyl)-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzamide

2-chloro-N-(2,2-difluoroethyl)-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzamide (PubChem CID 175543996) has the molecular formula C14H12ClF3N4O3S and a molecular weight of 408.79 g/mol. Its IUPAC name is 2-chloro-N-(2,2-difluoroethyl)-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-(2,2-difluoroethyl)-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzamide
PubChem CID175543996
Molecular FormulaC14H12ClF3N4O3S
Molecular Weight408.79 g/mol
Exact Mass408.03
IUPAC Name2-chloro-N-(2,2-difluoroethyl)-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzamide
SMILESCn1c(=S)n(C)c(=O)n(-c2cc(C(=O)NCC(F)F)c(Cl)cc2F)c1=O
InChIInChI=1S/C14H12ClF3N4O3S/c1-20-12(24)22(13(25)21(2)14(20)26)9-3-6(7(15)4-8(9)16)11(23)19-5-10(17)18/h3-4,10H,5H2,1-2H3,(H,19,23)
InChIKeyHSGSEZOKAASSNP-UHFFFAOYSA-N
XLogP1.39
TPSA78.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.79
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2,2-difluoroethyl)-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzamide?
The IUPAC name of 2-chloro-N-(2,2-difluoroethyl)-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzamide (CID 175543996) is 2-chloro-N-(2,2-difluoroethyl)-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-(2,2-difluoroethyl)-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzamide?
The canonical SMILES for 2-chloro-N-(2,2-difluoroethyl)-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzamide is Cn1c(=S)n(C)c(=O)n(-c2cc(C(=O)NCC(F)F)c(Cl)cc2F)c1=O.
What is the InChIKey of 2-chloro-N-(2,2-difluoroethyl)-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzamide?
The InChIKey is HSGSEZOKAASSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N4O3S/c1-20-12(24)22(13(25)21(2)14(20)26)9-3-6(7(15)4-8(9)16)11(23)19-5-10(17)18/h3-4,10H,5H2,1-2H3,(H,19,23).
What are the key properties of 2-chloro-N-(2,2-difluoroethyl)-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzamide?
2-chloro-N-(2,2-difluoroethyl)-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzamide has a molecular weight of 408.79 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2,2-difluoroethyl)-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzamide is sourced from PubChem (CID 175543996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).