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

C18H21F3N2O5S — CID 118434383

IUPACN'-(cyclopropanecarbonyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C(=O)NNC(=O)C2CC2)C1
InChIInChI=1S/C18H21F3N2O5S/c1-17(29(26,27)13-4-2-3-12(9-13)18(19,20)21)7-8-28-14(10-17)16(25)23-22-15(24)11-5-6-11/h2-4,9,11,14H,5-8,10H2,1H3,(H,22,24)(H,23,25)
InChIKeyVDVAHCXUQRDWSD-UHFFFAOYSA-N
MW434.44 g/mol
LogP1.97
Rot. Bonds4

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

N'-(cyclopropanecarbonyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide (PubChem CID 118434383) has the molecular formula C18H21F3N2O5S and a molecular weight of 434.44 g/mol. Its IUPAC name is N'-(cyclopropanecarbonyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide.

Molecular Properties

Compound NameN'-(cyclopropanecarbonyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide
PubChem CID118434383
Molecular FormulaC18H21F3N2O5S
Molecular Weight434.44 g/mol
Exact Mass434.11
IUPAC NameN'-(cyclopropanecarbonyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C(=O)NNC(=O)C2CC2)C1
InChIInChI=1S/C18H21F3N2O5S/c1-17(29(26,27)13-4-2-3-12(9-13)18(19,20)21)7-8-28-14(10-17)16(25)23-22-15(24)11-5-6-11/h2-4,9,11,14H,5-8,10H2,1H3,(H,22,24)(H,23,25)
InChIKeyVDVAHCXUQRDWSD-UHFFFAOYSA-N
XLogP1.97
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 51.97
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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Frequently Asked Questions

What is the IUPAC name of N'-(cyclopropanecarbonyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide?
The IUPAC name of N'-(cyclopropanecarbonyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide (CID 118434383) is N'-(cyclopropanecarbonyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide.
What is the SMILES notation for N'-(cyclopropanecarbonyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide?
The canonical SMILES for N'-(cyclopropanecarbonyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide is CC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C(=O)NNC(=O)C2CC2)C1.
What is the InChIKey of N'-(cyclopropanecarbonyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide?
The InChIKey is VDVAHCXUQRDWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O5S/c1-17(29(26,27)13-4-2-3-12(9-13)18(19,20)21)7-8-28-14(10-17)16(25)23-22-15(24)11-5-6-11/h2-4,9,11,14H,5-8,10H2,1H3,(H,22,24)(H,23,25).
What are the key properties of N'-(cyclopropanecarbonyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide?
N'-(cyclopropanecarbonyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide has a molecular weight of 434.44 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(cyclopropanecarbonyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide is sourced from PubChem (CID 118434383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).