(3R)-1,1-dioxo-N'-[4-(trifluoromethyl)phenyl]sulfonylthiolane-3-carbohydrazide

C12H13F3N2O5S2 — CID 8843976

IUPAC(3R)-1,1-dioxo-N'-[4-(trifluoromethyl)phenyl]sulfonylthiolane-3-carbohydrazide
SMILESO=C(NNS(=O)(=O)c1ccc(C(F)(F)F)cc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H13F3N2O5S2/c13-12(14,15)9-1-3-10(4-2-9)24(21,22)17-16-11(18)8-5-6-23(19,20)7-8/h1-4,8,17H,5-7H2,(H,16,18)/t8-/m0/s1
InChIKeyVRXQQQKGEPAZCZ-QMMMGPOBSA-N
MW386.37 g/mol
LogP0.45
Rot. Bonds4

About (3R)-1,1-dioxo-N'-[4-(trifluoromethyl)phenyl]sulfonylthiolane-3-carbohydrazide

(3R)-1,1-dioxo-N'-[4-(trifluoromethyl)phenyl]sulfonylthiolane-3-carbohydrazide (PubChem CID 8843976) has the molecular formula C12H13F3N2O5S2 and a molecular weight of 386.37 g/mol. Its IUPAC name is (3R)-1,1-dioxo-N'-[4-(trifluoromethyl)phenyl]sulfonylthiolane-3-carbohydrazide.

Molecular Properties

Compound Name(3R)-1,1-dioxo-N'-[4-(trifluoromethyl)phenyl]sulfonylthiolane-3-carbohydrazide
PubChem CID8843976
Molecular FormulaC12H13F3N2O5S2
Molecular Weight386.37 g/mol
Exact Mass386.02
IUPAC Name(3R)-1,1-dioxo-N'-[4-(trifluoromethyl)phenyl]sulfonylthiolane-3-carbohydrazide
SMILESO=C(NNS(=O)(=O)c1ccc(C(F)(F)F)cc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H13F3N2O5S2/c13-12(14,15)9-1-3-10(4-2-9)24(21,22)17-16-11(18)8-5-6-23(19,20)7-8/h1-4,8,17H,5-7H2,(H,16,18)/t8-/m0/s1
InChIKeyVRXQQQKGEPAZCZ-QMMMGPOBSA-N
XLogP0.45
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 50.45
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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Frequently Asked Questions

What is the IUPAC name of (3R)-1,1-dioxo-N'-[4-(trifluoromethyl)phenyl]sulfonylthiolane-3-carbohydrazide?
The IUPAC name of (3R)-1,1-dioxo-N'-[4-(trifluoromethyl)phenyl]sulfonylthiolane-3-carbohydrazide (CID 8843976) is (3R)-1,1-dioxo-N'-[4-(trifluoromethyl)phenyl]sulfonylthiolane-3-carbohydrazide.
What is the SMILES notation for (3R)-1,1-dioxo-N'-[4-(trifluoromethyl)phenyl]sulfonylthiolane-3-carbohydrazide?
The canonical SMILES for (3R)-1,1-dioxo-N'-[4-(trifluoromethyl)phenyl]sulfonylthiolane-3-carbohydrazide is O=C(NNS(=O)(=O)c1ccc(C(F)(F)F)cc1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3R)-1,1-dioxo-N'-[4-(trifluoromethyl)phenyl]sulfonylthiolane-3-carbohydrazide?
The InChIKey is VRXQQQKGEPAZCZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H13F3N2O5S2/c13-12(14,15)9-1-3-10(4-2-9)24(21,22)17-16-11(18)8-5-6-23(19,20)7-8/h1-4,8,17H,5-7H2,(H,16,18)/t8-/m0/s1.
What are the key properties of (3R)-1,1-dioxo-N'-[4-(trifluoromethyl)phenyl]sulfonylthiolane-3-carbohydrazide?
(3R)-1,1-dioxo-N'-[4-(trifluoromethyl)phenyl]sulfonylthiolane-3-carbohydrazide has a molecular weight of 386.37 g/mol, XLogP of 0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1,1-dioxo-N'-[4-(trifluoromethyl)phenyl]sulfonylthiolane-3-carbohydrazide is sourced from PubChem (CID 8843976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).