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

C12H13F3N2O5S2 — CID 8843859

IUPAC(3R)-1,1-dioxo-N'-[3-(trifluoromethyl)phenyl]sulfonylthiolane-3-carbohydrazide
SMILESO=C(NNS(=O)(=O)c1cccc(C(F)(F)F)c1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H13F3N2O5S2/c13-12(14,15)9-2-1-3-10(6-9)24(21,22)17-16-11(18)8-4-5-23(19,20)7-8/h1-3,6,8,17H,4-5,7H2,(H,16,18)/t8-/m0/s1
InChIKeyBCWXEEDVAKKANX-QMMMGPOBSA-N
MW386.37 g/mol
LogP0.45
Rot. Bonds4

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

(3R)-1,1-dioxo-N'-[3-(trifluoromethyl)phenyl]sulfonylthiolane-3-carbohydrazide (PubChem CID 8843859) has the molecular formula C12H13F3N2O5S2 and a molecular weight of 386.37 g/mol. Its IUPAC name is (3R)-1,1-dioxo-N'-[3-(trifluoromethyl)phenyl]sulfonylthiolane-3-carbohydrazide.

Molecular Properties

Compound Name(3R)-1,1-dioxo-N'-[3-(trifluoromethyl)phenyl]sulfonylthiolane-3-carbohydrazide
PubChem CID8843859
Molecular FormulaC12H13F3N2O5S2
Molecular Weight386.37 g/mol
Exact Mass386.02
IUPAC Name(3R)-1,1-dioxo-N'-[3-(trifluoromethyl)phenyl]sulfonylthiolane-3-carbohydrazide
SMILESO=C(NNS(=O)(=O)c1cccc(C(F)(F)F)c1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H13F3N2O5S2/c13-12(14,15)9-2-1-3-10(6-9)24(21,22)17-16-11(18)8-4-5-23(19,20)7-8/h1-3,6,8,17H,4-5,7H2,(H,16,18)/t8-/m0/s1
InChIKeyBCWXEEDVAKKANX-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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Related Compounds

(3R)-1,1-dioxo-N'-[4-(trifluoromethyl)phenyl]sulfonylthiolane-3-carbohydrazide
CID 8843976
N'-(3-methylphenyl)sulfonyl-1,1-dioxothiolane-3-carbohydrazide
CID 55428677
(3R)-N'-(2-fluorophenyl)sulfonyl-1,1-dioxothiolane-3-carbohydrazide
CID 8843851
1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thiane-3-carboxamide
CID 110860856
(3S)-N'-(2,4-dimethylphenyl)sulfonyl-1,1-dioxothiolane-3-carbohydrazide
CID 8843879
(3S)-N-[2-(3-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-1,1-dioxothiolane-3-carboxamide
CID 26201209
4-chloro-N'-[3-(trifluoromethyl)phenyl]sulfonylbenzohydrazide
CID 8500429
1-cyclohexyl-3-[3-(trifluoromethyl)phenyl]sulfonylurea
CID 154259938
N'-[3-(trifluoromethyl)phenyl]sulfonylfuran-2-carbohydrazide
CID 8616858
1-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylurea
CID 23548404
N-(2-hydroxycyclohexyl)-3-(trifluoromethyl)benzenesulfonamide
CID 62361292
N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-3-(trifluoromethyl)benzenesulfonamide
CID 42999407

Frequently Asked Questions

What is the IUPAC name of (3R)-1,1-dioxo-N'-[3-(trifluoromethyl)phenyl]sulfonylthiolane-3-carbohydrazide?
The IUPAC name of (3R)-1,1-dioxo-N'-[3-(trifluoromethyl)phenyl]sulfonylthiolane-3-carbohydrazide (CID 8843859) is (3R)-1,1-dioxo-N'-[3-(trifluoromethyl)phenyl]sulfonylthiolane-3-carbohydrazide.
What is the SMILES notation for (3R)-1,1-dioxo-N'-[3-(trifluoromethyl)phenyl]sulfonylthiolane-3-carbohydrazide?
The canonical SMILES for (3R)-1,1-dioxo-N'-[3-(trifluoromethyl)phenyl]sulfonylthiolane-3-carbohydrazide is O=C(NNS(=O)(=O)c1cccc(C(F)(F)F)c1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3R)-1,1-dioxo-N'-[3-(trifluoromethyl)phenyl]sulfonylthiolane-3-carbohydrazide?
The InChIKey is BCWXEEDVAKKANX-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H13F3N2O5S2/c13-12(14,15)9-2-1-3-10(6-9)24(21,22)17-16-11(18)8-4-5-23(19,20)7-8/h1-3,6,8,17H,4-5,7H2,(H,16,18)/t8-/m0/s1.
What are the key properties of (3R)-1,1-dioxo-N'-[3-(trifluoromethyl)phenyl]sulfonylthiolane-3-carbohydrazide?
(3R)-1,1-dioxo-N'-[3-(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'-[3-(trifluoromethyl)phenyl]sulfonylthiolane-3-carbohydrazide is sourced from PubChem (CID 8843859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).