4-fluoro-2-[(1-oxo-1,4-thiazinan-4-yl)sulfanylamino]-N-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]benzamide

C20H25F4N3O2S2 — CID 170190893

IUPAC4-fluoro-2-[(1-oxo-1,4-thiazinan-4-yl)sulfanylamino]-N-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]benzamide
SMILESO=C(NC12CCC(C(F)(F)F)(CC1)CC2)c1ccc(F)cc1NSN1CCS(=O)CC1
InChIInChI=1S/C20H25F4N3O2S2/c21-14-1-2-15(16(13-14)26-30-27-9-11-31(29)12-10-27)17(28)25-19-6-3-18(4-7-19,5-8-19)20(22,23)24/h1-2,13,26H,3-12H2,(H,25,28)
InChIKeyVTLNOLPGIFQJEL-UHFFFAOYSA-N
MW479.57 g/mol
LogP4.25
Rot. Bonds5

About 4-fluoro-2-[(1-oxo-1,4-thiazinan-4-yl)sulfanylamino]-N-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]benzamide

4-fluoro-2-[(1-oxo-1,4-thiazinan-4-yl)sulfanylamino]-N-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]benzamide (PubChem CID 170190893) has the molecular formula C20H25F4N3O2S2 and a molecular weight of 479.57 g/mol. Its IUPAC name is 4-fluoro-2-[(1-oxo-1,4-thiazinan-4-yl)sulfanylamino]-N-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]benzamide.

Molecular Properties

Compound Name4-fluoro-2-[(1-oxo-1,4-thiazinan-4-yl)sulfanylamino]-N-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]benzamide
PubChem CID170190893
Molecular FormulaC20H25F4N3O2S2
Molecular Weight479.57 g/mol
Exact Mass479.13
IUPAC Name4-fluoro-2-[(1-oxo-1,4-thiazinan-4-yl)sulfanylamino]-N-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]benzamide
SMILESO=C(NC12CCC(C(F)(F)F)(CC1)CC2)c1ccc(F)cc1NSN1CCS(=O)CC1
InChIInChI=1S/C20H25F4N3O2S2/c21-14-1-2-15(16(13-14)26-30-27-9-11-31(29)12-10-27)17(28)25-19-6-3-18(4-7-19,5-8-19)20(22,23)24/h1-2,13,26H,3-12H2,(H,25,28)
InChIKeyVTLNOLPGIFQJEL-UHFFFAOYSA-N
XLogP4.25
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 54.25
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-[(4-methylsulfanylphenyl)sulfonylamino]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide
CID 162613920
2-[(4-cyclopropylsulfonylphenyl)sulfonylamino]-4-fluoro-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide
CID 150717777
4-(trifluoromethoxy)-N-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]benzamide
CID 175704864
2-[[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]sulfanylamino]-4-(trifluoromethyl)-N-[3-(trifluoromethyl)cyclobut-2-en-1-yl]benzamide
CID 170190536
1-[5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanone
CID 54976767
4-fluoro-2-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]benzoic acid
CID 102919495
N-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-(methylsulfanylamino)-5-(trifluoromethyl)benzamide
CID 170190452
2-[1-[(2,4-difluorobenzoyl)amino]cyclobutyl]acetic acid
CID 79848237
N-(4-cyano-1-bicyclo[2.2.2]octanyl)-2-(propan-2-ylsulfonylamino)-4-(trifluoromethyl)benzamide
CID 146747386
2,3-difluoro-4-[[1-(trifluoromethyl)cyclopropyl]amino]benzoic acid
CID 106214821
2-bromo-4-fluoro-N-(3-methyloxan-3-yl)benzamide
CID 103899264
2-[1-[(4-fluoro-2-iodobenzoyl)amino]cyclobutyl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(1-oxo-1,4-thiazinan-4-yl)sulfanylamino]-N-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]benzamide?
The IUPAC name of 4-fluoro-2-[(1-oxo-1,4-thiazinan-4-yl)sulfanylamino]-N-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]benzamide (CID 170190893) is 4-fluoro-2-[(1-oxo-1,4-thiazinan-4-yl)sulfanylamino]-N-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]benzamide.
What is the SMILES notation for 4-fluoro-2-[(1-oxo-1,4-thiazinan-4-yl)sulfanylamino]-N-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]benzamide?
The canonical SMILES for 4-fluoro-2-[(1-oxo-1,4-thiazinan-4-yl)sulfanylamino]-N-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]benzamide is O=C(NC12CCC(C(F)(F)F)(CC1)CC2)c1ccc(F)cc1NSN1CCS(=O)CC1.
What is the InChIKey of 4-fluoro-2-[(1-oxo-1,4-thiazinan-4-yl)sulfanylamino]-N-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]benzamide?
The InChIKey is VTLNOLPGIFQJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F4N3O2S2/c21-14-1-2-15(16(13-14)26-30-27-9-11-31(29)12-10-27)17(28)25-19-6-3-18(4-7-19,5-8-19)20(22,23)24/h1-2,13,26H,3-12H2,(H,25,28).
What are the key properties of 4-fluoro-2-[(1-oxo-1,4-thiazinan-4-yl)sulfanylamino]-N-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]benzamide?
4-fluoro-2-[(1-oxo-1,4-thiazinan-4-yl)sulfanylamino]-N-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]benzamide has a molecular weight of 479.57 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(1-oxo-1,4-thiazinan-4-yl)sulfanylamino]-N-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]benzamide is sourced from PubChem (CID 170190893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).