[[amino-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]methylidene]amino] cyclopropanecarboxylate

C18H21F3N2O5S — CID 123340209

IUPAC[[amino-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]methylidene]amino] cyclopropanecarboxylate
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C(N)=NOC(=O)C2CC2)C1
InChIInChI=1S/C18H21F3N2O5S/c1-17(29(25,26)13-4-2-3-12(9-13)18(19,20)21)7-8-27-14(10-17)15(22)23-28-16(24)11-5-6-11/h2-4,9,11,14H,5-8,10H2,1H3,(H2,22,23)
InChIKeyPNNWYTRPWQWRMK-UHFFFAOYSA-N
MW434.44 g/mol
LogP2.64
Rot. Bonds5

About [[amino-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]methylidene]amino] cyclopropanecarboxylate

[[amino-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]methylidene]amino] cyclopropanecarboxylate (PubChem CID 123340209) has the molecular formula C18H21F3N2O5S and a molecular weight of 434.44 g/mol. Its IUPAC name is [[amino-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]methylidene]amino] cyclopropanecarboxylate.

Molecular Properties

Compound Name[[amino-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]methylidene]amino] cyclopropanecarboxylate
PubChem CID123340209
Molecular FormulaC18H21F3N2O5S
Molecular Weight434.44 g/mol
Exact Mass434.11
IUPAC Name[[amino-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]methylidene]amino] cyclopropanecarboxylate
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C(N)=NOC(=O)C2CC2)C1
InChIInChI=1S/C18H21F3N2O5S/c1-17(29(25,26)13-4-2-3-12(9-13)18(19,20)21)7-8-27-14(10-17)15(22)23-28-16(24)11-5-6-11/h2-4,9,11,14H,5-8,10H2,1H3,(H2,22,23)
InChIKeyPNNWYTRPWQWRMK-UHFFFAOYSA-N
XLogP2.64
TPSA108.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[amino-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]methylidene]amino] cyclopropanecarboxylate?
The IUPAC name of [[amino-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]methylidene]amino] cyclopropanecarboxylate (CID 123340209) is [[amino-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]methylidene]amino] cyclopropanecarboxylate.
What is the SMILES notation for [[amino-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]methylidene]amino] cyclopropanecarboxylate?
The canonical SMILES for [[amino-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]methylidene]amino] cyclopropanecarboxylate is CC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C(N)=NOC(=O)C2CC2)C1.
What is the InChIKey of [[amino-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]methylidene]amino] cyclopropanecarboxylate?
The InChIKey is PNNWYTRPWQWRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O5S/c1-17(29(25,26)13-4-2-3-12(9-13)18(19,20)21)7-8-27-14(10-17)15(22)23-28-16(24)11-5-6-11/h2-4,9,11,14H,5-8,10H2,1H3,(H2,22,23).
What are the key properties of [[amino-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]methylidene]amino] cyclopropanecarboxylate?
[[amino-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]methylidene]amino] cyclopropanecarboxylate has a molecular weight of 434.44 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]methylidene]amino] cyclopropanecarboxylate is sourced from PubChem (CID 123340209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).