2,2,2-trifluoro-N-[3-methoxy-4-(4-methylpyrimidin-5-yl)phenyl]ethanesulfonamide

C14H14F3N3O3S — CID 56652999

IUPAC2,2,2-trifluoro-N-[3-methoxy-4-(4-methylpyrimidin-5-yl)phenyl]ethanesulfonamide
SMILESCOc1cc(NS(=O)(=O)CC(F)(F)F)ccc1-c1cncnc1C
InChIInChI=1S/C14H14F3N3O3S/c1-9-12(6-18-8-19-9)11-4-3-10(5-13(11)23-2)20-24(21,22)7-14(15,16)17/h3-6,8,20H,7H2,1-2H3
InChIKeyIZPKUSZUVXMCKF-UHFFFAOYSA-N
MW361.35 g/mol
LogP2.76
Rot. Bonds5

About 2,2,2-trifluoro-N-[3-methoxy-4-(4-methylpyrimidin-5-yl)phenyl]ethanesulfonamide

2,2,2-trifluoro-N-[3-methoxy-4-(4-methylpyrimidin-5-yl)phenyl]ethanesulfonamide (PubChem CID 56652999) has the molecular formula C14H14F3N3O3S and a molecular weight of 361.35 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[3-methoxy-4-(4-methylpyrimidin-5-yl)phenyl]ethanesulfonamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[3-methoxy-4-(4-methylpyrimidin-5-yl)phenyl]ethanesulfonamide
PubChem CID56652999
Molecular FormulaC14H14F3N3O3S
Molecular Weight361.35 g/mol
Exact Mass361.07
IUPAC Name2,2,2-trifluoro-N-[3-methoxy-4-(4-methylpyrimidin-5-yl)phenyl]ethanesulfonamide
SMILESCOc1cc(NS(=O)(=O)CC(F)(F)F)ccc1-c1cncnc1C
InChIInChI=1S/C14H14F3N3O3S/c1-9-12(6-18-8-19-9)11-4-3-10(5-13(11)23-2)20-24(21,22)7-14(15,16)17/h3-6,8,20H,7H2,1-2H3
InChIKeyIZPKUSZUVXMCKF-UHFFFAOYSA-N
XLogP2.76
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[3-methoxy-4-(4-methylpyrimidin-5-yl)phenyl]ethanesulfonamide?
The IUPAC name of 2,2,2-trifluoro-N-[3-methoxy-4-(4-methylpyrimidin-5-yl)phenyl]ethanesulfonamide (CID 56652999) is 2,2,2-trifluoro-N-[3-methoxy-4-(4-methylpyrimidin-5-yl)phenyl]ethanesulfonamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[3-methoxy-4-(4-methylpyrimidin-5-yl)phenyl]ethanesulfonamide?
The canonical SMILES for 2,2,2-trifluoro-N-[3-methoxy-4-(4-methylpyrimidin-5-yl)phenyl]ethanesulfonamide is COc1cc(NS(=O)(=O)CC(F)(F)F)ccc1-c1cncnc1C.
What is the InChIKey of 2,2,2-trifluoro-N-[3-methoxy-4-(4-methylpyrimidin-5-yl)phenyl]ethanesulfonamide?
The InChIKey is IZPKUSZUVXMCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O3S/c1-9-12(6-18-8-19-9)11-4-3-10(5-13(11)23-2)20-24(21,22)7-14(15,16)17/h3-6,8,20H,7H2,1-2H3.
What are the key properties of 2,2,2-trifluoro-N-[3-methoxy-4-(4-methylpyrimidin-5-yl)phenyl]ethanesulfonamide?
2,2,2-trifluoro-N-[3-methoxy-4-(4-methylpyrimidin-5-yl)phenyl]ethanesulfonamide has a molecular weight of 361.35 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[3-methoxy-4-(4-methylpyrimidin-5-yl)phenyl]ethanesulfonamide is sourced from PubChem (CID 56652999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).