[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] N-cyclopropylcarbamate

C16H18F3N3O4S — CID 87366736

IUPAC[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] N-cyclopropylcarbamate
SMILESO=C(NC1CC1)ON=C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H18F3N3O4S/c17-16(18,19)11-2-1-3-14(10-11)27(24,25)22-8-6-13(7-9-22)21-26-15(23)20-12-4-5-12/h1-3,10,12H,4-9H2,(H,20,23)
InChIKeyICJHYNZBGPVTFN-UHFFFAOYSA-N
MW405.40 g/mol
LogP2.73
Rot. Bonds4

About [[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] N-cyclopropylcarbamate

[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] N-cyclopropylcarbamate (PubChem CID 87366736) has the molecular formula C16H18F3N3O4S and a molecular weight of 405.40 g/mol. Its IUPAC name is [[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] N-cyclopropylcarbamate.

Molecular Properties

Compound Name[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] N-cyclopropylcarbamate
PubChem CID87366736
Molecular FormulaC16H18F3N3O4S
Molecular Weight405.40 g/mol
Exact Mass405.10
IUPAC Name[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] N-cyclopropylcarbamate
SMILESO=C(NC1CC1)ON=C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H18F3N3O4S/c17-16(18,19)11-2-1-3-14(10-11)27(24,25)22-8-6-13(7-9-22)21-26-15(23)20-12-4-5-12/h1-3,10,12H,4-9H2,(H,20,23)
InChIKeyICJHYNZBGPVTFN-UHFFFAOYSA-N
XLogP2.73
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 [[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] N-cyclopropylcarbamate?
The IUPAC name of [[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] N-cyclopropylcarbamate (CID 87366736) is [[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] N-cyclopropylcarbamate.
What is the SMILES notation for [[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] N-cyclopropylcarbamate?
The canonical SMILES for [[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] N-cyclopropylcarbamate is O=C(NC1CC1)ON=C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] N-cyclopropylcarbamate?
The InChIKey is ICJHYNZBGPVTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O4S/c17-16(18,19)11-2-1-3-14(10-11)27(24,25)22-8-6-13(7-9-22)21-26-15(23)20-12-4-5-12/h1-3,10,12H,4-9H2,(H,20,23).
What are the key properties of [[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] N-cyclopropylcarbamate?
[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] N-cyclopropylcarbamate has a molecular weight of 405.40 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] N-cyclopropylcarbamate is sourced from PubChem (CID 87366736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).