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

C18H14F3N3O5S2 — CID 135416045

IUPAC4-[5-(4-methylsulfonylphenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]benzenesulfonamide
SMILESCS(=O)(=O)c1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)nc(C(F)(F)F)[nH]c2=O)cc1
InChIInChI=1S/C18H14F3N3O5S2/c1-30(26,27)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)31(22,28)29/h2-9H,1H3,(H2,22,28,29)(H,23,24,25)
InChIKeyITUGCGWZLCBMSD-UHFFFAOYSA-N
MW473.45 g/mol
LogP2.17
Rot. Bonds4

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

4-[5-(4-methylsulfonylphenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]benzenesulfonamide (PubChem CID 135416045) has the molecular formula C18H14F3N3O5S2 and a molecular weight of 473.45 g/mol. Its IUPAC name is 4-[5-(4-methylsulfonylphenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(4-methylsulfonylphenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]benzenesulfonamide
PubChem CID135416045
Molecular FormulaC18H14F3N3O5S2
Molecular Weight473.45 g/mol
Exact Mass473.03
IUPAC Name4-[5-(4-methylsulfonylphenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]benzenesulfonamide
SMILESCS(=O)(=O)c1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)nc(C(F)(F)F)[nH]c2=O)cc1
InChIInChI=1S/C18H14F3N3O5S2/c1-30(26,27)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)31(22,28)29/h2-9H,1H3,(H2,22,28,29)(H,23,24,25)
InChIKeyITUGCGWZLCBMSD-UHFFFAOYSA-N
XLogP2.17
TPSA140.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.45
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]benzenesulfonamide
CID 136204942
2-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1H-pyrimidin-6-one
CID 135965948
6-(benzenesulfonyl)-2-(2-fluorophenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135475924
4-[5-(4-fluorophenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]benzenesulfonamide
CID 135416030
5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 135443332
4-[5-(4-methylsulfanylphenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]benzenesulfonamide
CID 135465766
5-(4-chlorophenyl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 135493263
6-[4-(Methylsulfonyl)phenyl]-5-phenyl-2-(trifluoromethyl)pyrimidin-4-ol
CID 135522327
4-[5-(4-methylthiophen-2-yl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]benzenesulfonamide
CID 136427368
5-(4-methylsulfanylphenyl)-2,4-bis(trifluoromethyl)-1H-pyrimidin-6-one
CID 140138866
[4-[6-oxo-5-phenyl-2-(trifluoromethyl)-1H-pyrimidin-4-yl]phenyl]methanesulfinate
CID 174558225
[4-[6-oxo-5-phenyl-2-(trifluoromethyl)-1H-pyrimidin-4-yl]phenyl]methanesulfinic acid
CID 174558226

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methylsulfonylphenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(4-methylsulfonylphenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]benzenesulfonamide (CID 135416045) is 4-[5-(4-methylsulfonylphenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(4-methylsulfonylphenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(4-methylsulfonylphenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]benzenesulfonamide is CS(=O)(=O)c1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)nc(C(F)(F)F)[nH]c2=O)cc1.
What is the InChIKey of 4-[5-(4-methylsulfonylphenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]benzenesulfonamide?
The InChIKey is ITUGCGWZLCBMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O5S2/c1-30(26,27)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)31(22,28)29/h2-9H,1H3,(H2,22,28,29)(H,23,24,25).
What are the key properties of 4-[5-(4-methylsulfonylphenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]benzenesulfonamide?
4-[5-(4-methylsulfonylphenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 473.45 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methylsulfonylphenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 135416045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).