2-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonylamino]-4-(trifluoromethoxy)-N-[3-(trifluoromethyl)but-3-enyl]benzamide

C17H19F6N3O6S2 — CID 166770480

IUPAC2-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonylamino]-4-(trifluoromethoxy)-N-[3-(trifluoromethyl)but-3-enyl]benzamide
SMILESC=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1NS(=O)(=O)N1CCS(=O)(=O)CC1)C(F)(F)F
InChIInChI=1S/C17H19F6N3O6S2/c1-11(16(18,19)20)4-5-24-15(27)13-3-2-12(32-17(21,22)23)10-14(13)25-34(30,31)26-6-8-33(28,29)9-7-26/h2-3,10,25H,1,4-9H2,(H,24,27)
InChIKeyMRIUKTLLIUNRRE-UHFFFAOYSA-N
MW539.48 g/mol
LogP2.21
Rot. Bonds8

About 2-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonylamino]-4-(trifluoromethoxy)-N-[3-(trifluoromethyl)but-3-enyl]benzamide

2-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonylamino]-4-(trifluoromethoxy)-N-[3-(trifluoromethyl)but-3-enyl]benzamide (PubChem CID 166770480) has the molecular formula C17H19F6N3O6S2 and a molecular weight of 539.48 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonylamino]-4-(trifluoromethoxy)-N-[3-(trifluoromethyl)but-3-enyl]benzamide.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonylamino]-4-(trifluoromethoxy)-N-[3-(trifluoromethyl)but-3-enyl]benzamide
PubChem CID166770480
Molecular FormulaC17H19F6N3O6S2
Molecular Weight539.48 g/mol
Exact Mass539.06
IUPAC Name2-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonylamino]-4-(trifluoromethoxy)-N-[3-(trifluoromethyl)but-3-enyl]benzamide
SMILESC=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1NS(=O)(=O)N1CCS(=O)(=O)CC1)C(F)(F)F
InChIInChI=1S/C17H19F6N3O6S2/c1-11(16(18,19)20)4-5-24-15(27)13-3-2-12(32-17(21,22)23)10-14(13)25-34(30,31)26-6-8-33(28,29)9-7-26/h2-3,10,25H,1,4-9H2,(H,24,27)
InChIKeyMRIUKTLLIUNRRE-UHFFFAOYSA-N
XLogP2.21
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.48
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-(trifluoromethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)but-3-enyl]urea
CID 169150598
2-(benzenesulfonamido)-4-(trifluoromethoxy)benzoic acid
CID 68866362
N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-4-(trifluoromethoxy)benzamide
CID 145307952
[2-(hydrazinecarbonyl)-5-(trifluoromethoxy)phenyl]urea
CID 166747520
1-(3,5-dichlorophenyl)-3-[2-(hydrazinecarbonyl)-5-(trifluoromethoxy)phenyl]urea
CID 166747484
2-[(3-bromophenyl)carbamoylamino]-N-(3-hydroxypropyl)-4-(trifluoromethoxy)benzamide
CID 170692568
2-[(3,5-dibromophenyl)carbamoylamino]-N-ethyl-4-(trifluoromethoxy)benzamide
CID 156854258
N-[3-(butan-2-ylamino)-3-oxopropyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxamide
CID 55912059
N-(1,1-dioxothiolan-3-yl)-3-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide
CID 47056370
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(trifluoromethoxy)benzamide
CID 46613009
N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenyl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide
CID 170695556
4-methyl-N-[2-(2,2,2-trifluoroacetyl)-4-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 169373254

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonylamino]-4-(trifluoromethoxy)-N-[3-(trifluoromethyl)but-3-enyl]benzamide?
The IUPAC name of 2-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonylamino]-4-(trifluoromethoxy)-N-[3-(trifluoromethyl)but-3-enyl]benzamide (CID 166770480) is 2-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonylamino]-4-(trifluoromethoxy)-N-[3-(trifluoromethyl)but-3-enyl]benzamide.
What is the SMILES notation for 2-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonylamino]-4-(trifluoromethoxy)-N-[3-(trifluoromethyl)but-3-enyl]benzamide?
The canonical SMILES for 2-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonylamino]-4-(trifluoromethoxy)-N-[3-(trifluoromethyl)but-3-enyl]benzamide is C=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1NS(=O)(=O)N1CCS(=O)(=O)CC1)C(F)(F)F.
What is the InChIKey of 2-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonylamino]-4-(trifluoromethoxy)-N-[3-(trifluoromethyl)but-3-enyl]benzamide?
The InChIKey is MRIUKTLLIUNRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F6N3O6S2/c1-11(16(18,19)20)4-5-24-15(27)13-3-2-12(32-17(21,22)23)10-14(13)25-34(30,31)26-6-8-33(28,29)9-7-26/h2-3,10,25H,1,4-9H2,(H,24,27).
What are the key properties of 2-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonylamino]-4-(trifluoromethoxy)-N-[3-(trifluoromethyl)but-3-enyl]benzamide?
2-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonylamino]-4-(trifluoromethoxy)-N-[3-(trifluoromethyl)but-3-enyl]benzamide has a molecular weight of 539.48 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonylamino]-4-(trifluoromethoxy)-N-[3-(trifluoromethyl)but-3-enyl]benzamide is sourced from PubChem (CID 166770480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).