(E)-N-[2-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2-phenylethenesulfonamide

C18H18F3N3O2S — CID 71797091

IUPAC(E)-N-[2-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2-phenylethenesulfonamide
SMILESO=S(=O)(/C=C/c1ccccc1)NCCc1nc(C2CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C18H18F3N3O2S/c19-18(20,21)16-12-15(14-6-7-14)23-17(24-16)8-10-22-27(25,26)11-9-13-4-2-1-3-5-13/h1-5,9,11-12,14,22H,6-8,10H2/b11-9+
InChIKeyDDASWPRVGSKAFQ-PKNBQFBNSA-N
MW397.42 g/mol
LogP3.51
Rot. Bonds7

About (E)-N-[2-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2-phenylethenesulfonamide

(E)-N-[2-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2-phenylethenesulfonamide (PubChem CID 71797091) has the molecular formula C18H18F3N3O2S and a molecular weight of 397.42 g/mol. Its IUPAC name is (E)-N-[2-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2-phenylethenesulfonamide.

Molecular Properties

Compound Name(E)-N-[2-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2-phenylethenesulfonamide
PubChem CID71797091
Molecular FormulaC18H18F3N3O2S
Molecular Weight397.42 g/mol
Exact Mass397.11
IUPAC Name(E)-N-[2-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2-phenylethenesulfonamide
SMILESO=S(=O)(/C=C/c1ccccc1)NCCc1nc(C2CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C18H18F3N3O2S/c19-18(20,21)16-12-15(14-6-7-14)23-17(24-16)8-10-22-27(25,26)11-9-13-4-2-1-3-5-13/h1-5,9,11-12,14,22H,6-8,10H2/b11-9+
InChIKeyDDASWPRVGSKAFQ-PKNBQFBNSA-N
XLogP3.51
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2-phenylethenesulfonamide?
The IUPAC name of (E)-N-[2-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2-phenylethenesulfonamide (CID 71797091) is (E)-N-[2-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2-phenylethenesulfonamide.
What is the SMILES notation for (E)-N-[2-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2-phenylethenesulfonamide?
The canonical SMILES for (E)-N-[2-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2-phenylethenesulfonamide is O=S(=O)(/C=C/c1ccccc1)NCCc1nc(C2CC2)cc(C(F)(F)F)n1.
What is the InChIKey of (E)-N-[2-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2-phenylethenesulfonamide?
The InChIKey is DDASWPRVGSKAFQ-PKNBQFBNSA-N. The full InChI is InChI=1S/C18H18F3N3O2S/c19-18(20,21)16-12-15(14-6-7-14)23-17(24-16)8-10-22-27(25,26)11-9-13-4-2-1-3-5-13/h1-5,9,11-12,14,22H,6-8,10H2/b11-9+.
What are the key properties of (E)-N-[2-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2-phenylethenesulfonamide?
(E)-N-[2-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2-phenylethenesulfonamide has a molecular weight of 397.42 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2-phenylethenesulfonamide is sourced from PubChem (CID 71797091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).