2-[(1-oxo-1,4-thiazinan-4-yl)sulfanylamino]-5-(trifluoromethyl)-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide

C18H19F6N3O2S2 — CID 170190801

IUPAC2-[(1-oxo-1,4-thiazinan-4-yl)sulfanylamino]-5-(trifluoromethyl)-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide
SMILESO=C(NC12CC(C(F)(F)F)(C1)C2)c1cc(C(F)(F)F)ccc1NSN1CCS(=O)CC1
InChIInChI=1S/C18H19F6N3O2S2/c19-17(20,21)11-1-2-13(26-30-27-3-5-31(29)6-4-27)12(7-11)14(28)25-16-8-15(9-16,10-16)18(22,23)24/h1-2,7,26H,3-6,8-10H2,(H,25,28)
InChIKeyILJJBWYECPRUHF-UHFFFAOYSA-N
MW487.49 g/mol
LogP3.96
Rot. Bonds5

About 2-[(1-oxo-1,4-thiazinan-4-yl)sulfanylamino]-5-(trifluoromethyl)-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide

2-[(1-oxo-1,4-thiazinan-4-yl)sulfanylamino]-5-(trifluoromethyl)-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide (PubChem CID 170190801) has the molecular formula C18H19F6N3O2S2 and a molecular weight of 487.49 g/mol. Its IUPAC name is 2-[(1-oxo-1,4-thiazinan-4-yl)sulfanylamino]-5-(trifluoromethyl)-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide.

Molecular Properties

Compound Name2-[(1-oxo-1,4-thiazinan-4-yl)sulfanylamino]-5-(trifluoromethyl)-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide
PubChem CID170190801
Molecular FormulaC18H19F6N3O2S2
Molecular Weight487.49 g/mol
Exact Mass487.08
IUPAC Name2-[(1-oxo-1,4-thiazinan-4-yl)sulfanylamino]-5-(trifluoromethyl)-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide
SMILESO=C(NC12CC(C(F)(F)F)(C1)C2)c1cc(C(F)(F)F)ccc1NSN1CCS(=O)CC1
InChIInChI=1S/C18H19F6N3O2S2/c19-17(20,21)11-1-2-13(26-30-27-3-5-31(29)6-4-27)12(7-11)14(28)25-16-8-15(9-16,10-16)18(22,23)24/h1-2,7,26H,3-6,8-10H2,(H,25,28)
InChIKeyILJJBWYECPRUHF-UHFFFAOYSA-N
XLogP3.96
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.49
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-[(1-oxo-1,4-thiazinan-4-yl)sulfanylamino]-N-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]benzamide
CID 170190893
N-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-(methylsulfanylamino)-5-(trifluoromethyl)benzamide
CID 170190452
2-[(4-methoxyphenyl)sulfonylamino]-4-(trifluoromethyl)-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide
CID 153282073
methyl 2-amino-5-(trifluoromethyl)benzoate;methyl 2-[(4-methylsulfonylphenyl)sulfonylamino]-5-(trifluoromethyl)benzoate;2-[(4-methylsulfonylphenyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid;2-[(4-methylsulfonylphenyl)sulfonylamino]-5-(trifluoromethyl)-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide
CID 157128382
[4-[[5-(trifluoromethyl)-2-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]phenyl]sulfamoyl]phenyl] methanesulfonate
CID 153282128
5-chloro-N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]sulfanylamino]benzamide
CID 167091376
2-hydrazinyl-N-(1-methylcyclopropyl)-5-(trifluoromethyl)benzamide
CID 113486012
2-[[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]sulfanylamino]-4-(trifluoromethyl)-N-[3-(trifluoromethyl)cyclobut-2-en-1-yl]benzamide
CID 170190536
N-(4-cyano-1-bicyclo[2.2.1]heptanyl)-2-(methanesulfonamido)-5-(trifluoromethyl)benzamide
CID 150330074
2-(azetidin-1-ylsulfonylamino)-4-[(methylideneamino)methyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide
CID 163897932
2-(benzylsulfonylamino)-N-(4-fluoro-1-bicyclo[2.2.2]octanyl)-5-(trifluoromethyl)benzamide
CID 150709311
2-(furan-3-carbonylamino)-5-(trifluoromethyl)benzoic acid
CID 66269172

Frequently Asked Questions

What is the IUPAC name of 2-[(1-oxo-1,4-thiazinan-4-yl)sulfanylamino]-5-(trifluoromethyl)-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide?
The IUPAC name of 2-[(1-oxo-1,4-thiazinan-4-yl)sulfanylamino]-5-(trifluoromethyl)-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide (CID 170190801) is 2-[(1-oxo-1,4-thiazinan-4-yl)sulfanylamino]-5-(trifluoromethyl)-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide.
What is the SMILES notation for 2-[(1-oxo-1,4-thiazinan-4-yl)sulfanylamino]-5-(trifluoromethyl)-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide?
The canonical SMILES for 2-[(1-oxo-1,4-thiazinan-4-yl)sulfanylamino]-5-(trifluoromethyl)-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide is O=C(NC12CC(C(F)(F)F)(C1)C2)c1cc(C(F)(F)F)ccc1NSN1CCS(=O)CC1.
What is the InChIKey of 2-[(1-oxo-1,4-thiazinan-4-yl)sulfanylamino]-5-(trifluoromethyl)-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide?
The InChIKey is ILJJBWYECPRUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F6N3O2S2/c19-17(20,21)11-1-2-13(26-30-27-3-5-31(29)6-4-27)12(7-11)14(28)25-16-8-15(9-16,10-16)18(22,23)24/h1-2,7,26H,3-6,8-10H2,(H,25,28).
What are the key properties of 2-[(1-oxo-1,4-thiazinan-4-yl)sulfanylamino]-5-(trifluoromethyl)-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide?
2-[(1-oxo-1,4-thiazinan-4-yl)sulfanylamino]-5-(trifluoromethyl)-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide has a molecular weight of 487.49 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-oxo-1,4-thiazinan-4-yl)sulfanylamino]-5-(trifluoromethyl)-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide is sourced from PubChem (CID 170190801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).