3-[4-[4-(difluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide

C22H14F5N5O2S — CID 25097721

IUPAC3-[4-[4-(difluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2cc(-c3nc(-c4ccc(C(F)(F)F)nc4)cc(C(F)F)n3)ccn2)c1
InChIInChI=1S/C22H14F5N5O2S/c23-20(24)18-10-17(14-4-5-19(30-11-14)22(25,26)27)31-21(32-18)13-6-7-29-16(9-13)12-2-1-3-15(8-12)35(28,33)34/h1-11,20H,(H2,28,33,34)
InChIKeyDBDNJQBCNOKXCJ-UHFFFAOYSA-N
MW507.44 g/mol
LogP4.87
Rot. Bonds5

About 3-[4-[4-(difluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide

3-[4-[4-(difluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide (PubChem CID 25097721) has the molecular formula C22H14F5N5O2S and a molecular weight of 507.44 g/mol. Its IUPAC name is 3-[4-[4-(difluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[4-[4-(difluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide
PubChem CID25097721
Molecular FormulaC22H14F5N5O2S
Molecular Weight507.44 g/mol
Exact Mass507.08
IUPAC Name3-[4-[4-(difluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2cc(-c3nc(-c4ccc(C(F)(F)F)nc4)cc(C(F)F)n3)ccn2)c1
InChIInChI=1S/C22H14F5N5O2S/c23-20(24)18-10-17(14-4-5-19(30-11-14)22(25,26)27)31-21(32-18)13-6-7-29-16(9-13)12-2-1-3-15(8-12)35(28,33)34/h1-11,20H,(H2,28,33,34)
InChIKeyDBDNJQBCNOKXCJ-UHFFFAOYSA-N
XLogP4.87
TPSA111.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.44
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(difluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide?
The IUPAC name of 3-[4-[4-(difluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide (CID 25097721) is 3-[4-[4-(difluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 3-[4-[4-(difluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide?
The canonical SMILES for 3-[4-[4-(difluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide is NS(=O)(=O)c1cccc(-c2cc(-c3nc(-c4ccc(C(F)(F)F)nc4)cc(C(F)F)n3)ccn2)c1.
What is the InChIKey of 3-[4-[4-(difluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide?
The InChIKey is DBDNJQBCNOKXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F5N5O2S/c23-20(24)18-10-17(14-4-5-19(30-11-14)22(25,26)27)31-21(32-18)13-6-7-29-16(9-13)12-2-1-3-15(8-12)35(28,33)34/h1-11,20H,(H2,28,33,34).
What are the key properties of 3-[4-[4-(difluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide?
3-[4-[4-(difluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide has a molecular weight of 507.44 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(difluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 25097721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).