4-methyl-N'-propan-2-yl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide

C17H23F3N2O4S — CID 142734754

IUPAC4-methyl-N'-propan-2-yl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide
SMILESCC(C)NNC(=O)C1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C17H23F3N2O4S/c1-11(2)21-22-15(23)14-10-16(3,7-8-26-14)27(24,25)13-6-4-5-12(9-13)17(18,19)20/h4-6,9,11,14,21H,7-8,10H2,1-3H3,(H,22,23)
InChIKeyMQQQTJYERPLOPV-UHFFFAOYSA-N
MW408.44 g/mol
LogP2.45
Rot. Bonds5

About 4-methyl-N'-propan-2-yl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide

4-methyl-N'-propan-2-yl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide (PubChem CID 142734754) has the molecular formula C17H23F3N2O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is 4-methyl-N'-propan-2-yl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide.

Molecular Properties

Compound Name4-methyl-N'-propan-2-yl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide
PubChem CID142734754
Molecular FormulaC17H23F3N2O4S
Molecular Weight408.44 g/mol
Exact Mass408.13
IUPAC Name4-methyl-N'-propan-2-yl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide
SMILESCC(C)NNC(=O)C1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C17H23F3N2O4S/c1-11(2)21-22-15(23)14-10-16(3,7-8-26-14)27(24,25)13-6-4-5-12(9-13)17(18,19)20/h4-6,9,11,14,21H,7-8,10H2,1-3H3,(H,22,23)
InChIKeyMQQQTJYERPLOPV-UHFFFAOYSA-N
XLogP2.45
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-4-((3-(trifluoromethyl)phenyl)sulfonyl)tetrahydro-2H-pyran-2-carboxamide
CID 118434219
N'-(2,2-difluoroacetyl)-4-methyl-4-((3-(trifluoromethyl)phenyl)sulfonyl)tetrahydro-2H-pyran-2-carbohydrazide
CID 118434221
4-ethyl-4-(3-(trifluoromethyl)phenylsulfonyl)tetrahydro-2H-pyran-2-carboxamide
CID 118434300
N'-isobutyryl-4-methyl-4-((3-(trifluoromethyl)phenyl)sulfonyl)tetrahydro-2H-pyran-2-carbohydrazide
CID 118434319
4-methyl-4-((3-(trifluoromethyl)phenyl)sulfonyl)tetrahydro-2H-pyran-2-carbohydrazide
CID 118434353
4-methyl-N'-(2,2,2-trifluoroacetyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide
CID 118434381
N'-(cyclopropanecarbonyl)-4-methyl-4-((3-(trifluoromethyl)-phenyl)sulfonyl)tetrahydro-2H-pyran-2-carbohydrazide
CID 118434383
4-Ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide
CID 118434409
4-ethyl-N'-(2,2,2-trifluoroacetyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide
CID 118448419
N'-(2,2-difluoroacetyl)-4-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide
CID 118456564
2-[3-(Trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide
CID 150343383
2-[3-(Trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide
CID 151165772

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N'-propan-2-yl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide?
The IUPAC name of 4-methyl-N'-propan-2-yl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide (CID 142734754) is 4-methyl-N'-propan-2-yl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide.
What is the SMILES notation for 4-methyl-N'-propan-2-yl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide?
The canonical SMILES for 4-methyl-N'-propan-2-yl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide is CC(C)NNC(=O)C1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1.
What is the InChIKey of 4-methyl-N'-propan-2-yl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide?
The InChIKey is MQQQTJYERPLOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O4S/c1-11(2)21-22-15(23)14-10-16(3,7-8-26-14)27(24,25)13-6-4-5-12(9-13)17(18,19)20/h4-6,9,11,14,21H,7-8,10H2,1-3H3,(H,22,23).
What are the key properties of 4-methyl-N'-propan-2-yl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide?
4-methyl-N'-propan-2-yl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide has a molecular weight of 408.44 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N'-propan-2-yl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide is sourced from PubChem (CID 142734754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).