3-cyclopropyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-4-yl]thiophene-2-sulfonamide

C13H12F3N3O3S2 — CID 167918973

IUPAC3-cyclopropyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-4-yl]thiophene-2-sulfonamide
SMILESO=c1nc(NS(=O)(=O)c2sccc2C2CC2)ccn1CC(F)(F)F
InChIInChI=1S/C13H12F3N3O3S2/c14-13(15,16)7-19-5-3-10(17-12(19)20)18-24(21,22)11-9(4-6-23-11)8-1-2-8/h3-6,8H,1-2,7H2,(H,17,18,20)
InChIKeyMOHVQECXSAAGMJ-UHFFFAOYSA-N
MW379.39 g/mol
LogP2.55
Rot. Bonds5

About 3-cyclopropyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-4-yl]thiophene-2-sulfonamide

3-cyclopropyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-4-yl]thiophene-2-sulfonamide (PubChem CID 167918973) has the molecular formula C13H12F3N3O3S2 and a molecular weight of 379.39 g/mol. Its IUPAC name is 3-cyclopropyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-4-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name3-cyclopropyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-4-yl]thiophene-2-sulfonamide
PubChem CID167918973
Molecular FormulaC13H12F3N3O3S2
Molecular Weight379.39 g/mol
Exact Mass379.03
IUPAC Name3-cyclopropyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-4-yl]thiophene-2-sulfonamide
SMILESO=c1nc(NS(=O)(=O)c2sccc2C2CC2)ccn1CC(F)(F)F
InChIInChI=1S/C13H12F3N3O3S2/c14-13(15,16)7-19-5-3-10(17-12(19)20)18-24(21,22)11-9(4-6-23-11)8-1-2-8/h3-6,8H,1-2,7H2,(H,17,18,20)
InChIKeyMOHVQECXSAAGMJ-UHFFFAOYSA-N
XLogP2.55
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-4-yl]thiophene-2-sulfonamide?
The IUPAC name of 3-cyclopropyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-4-yl]thiophene-2-sulfonamide (CID 167918973) is 3-cyclopropyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-4-yl]thiophene-2-sulfonamide.
What is the SMILES notation for 3-cyclopropyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-4-yl]thiophene-2-sulfonamide?
The canonical SMILES for 3-cyclopropyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-4-yl]thiophene-2-sulfonamide is O=c1nc(NS(=O)(=O)c2sccc2C2CC2)ccn1CC(F)(F)F.
What is the InChIKey of 3-cyclopropyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-4-yl]thiophene-2-sulfonamide?
The InChIKey is MOHVQECXSAAGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O3S2/c14-13(15,16)7-19-5-3-10(17-12(19)20)18-24(21,22)11-9(4-6-23-11)8-1-2-8/h3-6,8H,1-2,7H2,(H,17,18,20).
What are the key properties of 3-cyclopropyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-4-yl]thiophene-2-sulfonamide?
3-cyclopropyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-4-yl]thiophene-2-sulfonamide has a molecular weight of 379.39 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-4-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 167918973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).