5-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylnaphthalene-2-sulfonamide

C22H16F3N3O3S — CID 71586033

IUPAC5-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylnaphthalene-2-sulfonamide
SMILESCOc1cc(C(F)(F)F)ccc1-c1cccc2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIInChI=1S/C22H16F3N3O3S/c1-31-20-12-15(22(23,24)25)5-7-19(20)18-4-2-3-14-11-16(6-8-17(14)18)32(29,30)28-21-9-10-26-13-27-21/h2-13H,1H3,(H,26,27,28)
InChIKeyNYXYUZXPPILSFD-UHFFFAOYSA-N
MW459.45 g/mol
LogP5.12
Rot. Bonds5

About 5-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylnaphthalene-2-sulfonamide

5-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylnaphthalene-2-sulfonamide (PubChem CID 71586033) has the molecular formula C22H16F3N3O3S and a molecular weight of 459.45 g/mol. Its IUPAC name is 5-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylnaphthalene-2-sulfonamide.

Molecular Properties

Compound Name5-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylnaphthalene-2-sulfonamide
PubChem CID71586033
Molecular FormulaC22H16F3N3O3S
Molecular Weight459.45 g/mol
Exact Mass459.09
IUPAC Name5-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylnaphthalene-2-sulfonamide
SMILESCOc1cc(C(F)(F)F)ccc1-c1cccc2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIInChI=1S/C22H16F3N3O3S/c1-31-20-12-15(22(23,24)25)5-7-19(20)18-4-2-3-14-11-16(6-8-17(14)18)32(29,30)28-21-9-10-26-13-27-21/h2-13H,1H3,(H,26,27,28)
InChIKeyNYXYUZXPPILSFD-UHFFFAOYSA-N
XLogP5.12
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.45
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylnaphthalene-2-sulfonamide?
The IUPAC name of 5-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylnaphthalene-2-sulfonamide (CID 71586033) is 5-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylnaphthalene-2-sulfonamide.
What is the SMILES notation for 5-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylnaphthalene-2-sulfonamide?
The canonical SMILES for 5-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylnaphthalene-2-sulfonamide is COc1cc(C(F)(F)F)ccc1-c1cccc2cc(S(=O)(=O)Nc3ccncn3)ccc12.
What is the InChIKey of 5-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylnaphthalene-2-sulfonamide?
The InChIKey is NYXYUZXPPILSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O3S/c1-31-20-12-15(22(23,24)25)5-7-19(20)18-4-2-3-14-11-16(6-8-17(14)18)32(29,30)28-21-9-10-26-13-27-21/h2-13H,1H3,(H,26,27,28).
What are the key properties of 5-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylnaphthalene-2-sulfonamide?
5-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylnaphthalene-2-sulfonamide has a molecular weight of 459.45 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylnaphthalene-2-sulfonamide is sourced from PubChem (CID 71586033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).