4-[[5-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]naphthalen-2-yl]sulfonylmethyl]pyrimidine

C23H17F3N2O4S2 — CID 146948424

IUPAC4-[[5-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]naphthalen-2-yl]sulfonylmethyl]pyrimidine
SMILESCS(=O)(=O)c1cc(C(F)(F)F)ccc1-c1cccc2cc(S(=O)(=O)Cc3ccncn3)ccc12
InChIInChI=1S/C23H17F3N2O4S2/c1-33(29,30)22-12-16(23(24,25)26)5-7-21(22)20-4-2-3-15-11-18(6-8-19(15)20)34(31,32)13-17-9-10-27-14-28-17/h2-12,14H,13H2,1H3
InChIKeyAIGBZHAAOJDVCH-UHFFFAOYSA-N
MW506.53 g/mol
LogP4.69
Rot. Bonds5

About 4-[[5-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]naphthalen-2-yl]sulfonylmethyl]pyrimidine

4-[[5-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]naphthalen-2-yl]sulfonylmethyl]pyrimidine (PubChem CID 146948424) has the molecular formula C23H17F3N2O4S2 and a molecular weight of 506.53 g/mol. Its IUPAC name is 4-[[5-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]naphthalen-2-yl]sulfonylmethyl]pyrimidine.

Molecular Properties

Compound Name4-[[5-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]naphthalen-2-yl]sulfonylmethyl]pyrimidine
PubChem CID146948424
Molecular FormulaC23H17F3N2O4S2
Molecular Weight506.53 g/mol
Exact Mass506.06
IUPAC Name4-[[5-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]naphthalen-2-yl]sulfonylmethyl]pyrimidine
SMILESCS(=O)(=O)c1cc(C(F)(F)F)ccc1-c1cccc2cc(S(=O)(=O)Cc3ccncn3)ccc12
InChIInChI=1S/C23H17F3N2O4S2/c1-33(29,30)22-12-16(23(24,25)26)5-7-21(22)20-4-2-3-15-11-18(6-8-19(15)20)34(31,32)13-17-9-10-27-14-28-17/h2-12,14H,13H2,1H3
InChIKeyAIGBZHAAOJDVCH-UHFFFAOYSA-N
XLogP4.69
TPSA94.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.53
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[5-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]naphthalen-2-yl]sulfonylmethyl]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]naphthalen-2-yl]sulfonylmethyl]pyrimidine?
The IUPAC name of 4-[[5-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]naphthalen-2-yl]sulfonylmethyl]pyrimidine (CID 146948424) is 4-[[5-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]naphthalen-2-yl]sulfonylmethyl]pyrimidine.
What is the SMILES notation for 4-[[5-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]naphthalen-2-yl]sulfonylmethyl]pyrimidine?
The canonical SMILES for 4-[[5-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]naphthalen-2-yl]sulfonylmethyl]pyrimidine is CS(=O)(=O)c1cc(C(F)(F)F)ccc1-c1cccc2cc(S(=O)(=O)Cc3ccncn3)ccc12.
What is the InChIKey of 4-[[5-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]naphthalen-2-yl]sulfonylmethyl]pyrimidine?
The InChIKey is AIGBZHAAOJDVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O4S2/c1-33(29,30)22-12-16(23(24,25)26)5-7-21(22)20-4-2-3-15-11-18(6-8-19(15)20)34(31,32)13-17-9-10-27-14-28-17/h2-12,14H,13H2,1H3.
What are the key properties of 4-[[5-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]naphthalen-2-yl]sulfonylmethyl]pyrimidine?
4-[[5-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]naphthalen-2-yl]sulfonylmethyl]pyrimidine has a molecular weight of 506.53 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]naphthalen-2-yl]sulfonylmethyl]pyrimidine is sourced from PubChem (CID 146948424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).