4-[5-(4-methylsulfanylphenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]benzenesulfonamide

C18H14F3N3O3S2 — CID 135465766

IUPAC4-[5-(4-methylsulfanylphenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]benzenesulfonamide
SMILESCSc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)nc(C(F)(F)F)[nH]c2=O)cc1
InChIInChI=1S/C18H14F3N3O3S2/c1-28-12-6-2-10(3-7-12)14-15(23-17(18(19,20)21)24-16(14)25)11-4-8-13(9-5-11)29(22,26)27/h2-9H,1H3,(H2,22,26,27)(H,23,24,25)
InChIKeyCYCIAUJBNSARMA-UHFFFAOYSA-N
MW441.46 g/mol
LogP3.49
Rot. Bonds4

About 4-[5-(4-methylsulfanylphenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]benzenesulfonamide

4-[5-(4-methylsulfanylphenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]benzenesulfonamide (PubChem CID 135465766) has the molecular formula C18H14F3N3O3S2 and a molecular weight of 441.46 g/mol. Its IUPAC name is 4-[5-(4-methylsulfanylphenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(4-methylsulfanylphenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]benzenesulfonamide
PubChem CID135465766
Molecular FormulaC18H14F3N3O3S2
Molecular Weight441.46 g/mol
Exact Mass441.04
IUPAC Name4-[5-(4-methylsulfanylphenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]benzenesulfonamide
SMILESCSc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)nc(C(F)(F)F)[nH]c2=O)cc1
InChIInChI=1S/C18H14F3N3O3S2/c1-28-12-6-2-10(3-7-12)14-15(23-17(18(19,20)21)24-16(14)25)11-4-8-13(9-5-11)29(22,26)27/h2-9H,1H3,(H2,22,26,27)(H,23,24,25)
InChIKeyCYCIAUJBNSARMA-UHFFFAOYSA-N
XLogP3.49
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[5-(4-methylsulfanylphenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]benzenesulfonamide 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-(4-methylsulfanylphenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(4-methylsulfanylphenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]benzenesulfonamide (CID 135465766) is 4-[5-(4-methylsulfanylphenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(4-methylsulfanylphenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(4-methylsulfanylphenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]benzenesulfonamide is CSc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)nc(C(F)(F)F)[nH]c2=O)cc1.
What is the InChIKey of 4-[5-(4-methylsulfanylphenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]benzenesulfonamide?
The InChIKey is CYCIAUJBNSARMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O3S2/c1-28-12-6-2-10(3-7-12)14-15(23-17(18(19,20)21)24-16(14)25)11-4-8-13(9-5-11)29(22,26)27/h2-9H,1H3,(H2,22,26,27)(H,23,24,25).
What are the key properties of 4-[5-(4-methylsulfanylphenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]benzenesulfonamide?
4-[5-(4-methylsulfanylphenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 441.46 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methylsulfanylphenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 135465766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).