4-[4-chloro-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonyl chloride

C18H11Cl2F3N2O4S2 — CID 24962678

IUPAC4-[4-chloro-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonyl chloride
SMILESCS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)nc(Cl)c2-c2ccc(S(=O)(=O)Cl)cc2)cc1
InChIInChI=1S/C18H11Cl2F3N2O4S2/c1-30(26,27)12-6-4-11(5-7-12)15-14(16(19)25-17(24-15)18(21,22)23)10-2-8-13(9-3-10)31(20,28)29/h2-9H,1H3
InChIKeyWWTHJVMBKGPMGC-UHFFFAOYSA-N
MW511.33 g/mol
LogP4.81
Rot. Bonds4

About 4-[4-chloro-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonyl chloride

4-[4-chloro-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonyl chloride (PubChem CID 24962678) has the molecular formula C18H11Cl2F3N2O4S2 and a molecular weight of 511.33 g/mol. Its IUPAC name is 4-[4-chloro-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonyl chloride.

Molecular Properties

Compound Name4-[4-chloro-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonyl chloride
PubChem CID24962678
Molecular FormulaC18H11Cl2F3N2O4S2
Molecular Weight511.33 g/mol
Exact Mass509.95
IUPAC Name4-[4-chloro-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonyl chloride
SMILESCS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)nc(Cl)c2-c2ccc(S(=O)(=O)Cl)cc2)cc1
InChIInChI=1S/C18H11Cl2F3N2O4S2/c1-30(26,27)12-6-4-11(5-7-12)15-14(16(19)25-17(24-15)18(21,22)23)10-2-8-13(9-3-10)31(20,28)29/h2-9H,1H3
InChIKeyWWTHJVMBKGPMGC-UHFFFAOYSA-N
XLogP4.81
TPSA94.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.33
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[6-chloro-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide
CID 87332875
[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]hydrazine
CID 10319265
3-chloro-1-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]propane-1-sulfonate
CID 154084500
N-[5-(2-fluorophenyl)-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]acetohydrazide
CID 10479737
5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine
CID 24960492
4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidine
CID 68627815
N-methyl-3-[4-(4-methylsulfonylphenyl)-6-piperidin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide
CID 24957920
5-(4-fluorophenyl)-4-[2-methoxy-4-(1-methoxyprop-1-enyl)phenoxy]-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidine
CID 122448613
2-[[4-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-4,5-dihydro-1,3-thiazole
CID 71177896
4-chloro-6-methyl-5-phenyl-2-(trifluoromethyl)pyrimidine
CID 58089417
2-[4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
CID 18914497
1,2-dichloro-4-[2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]benzene
CID 16754543

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonyl chloride?
The IUPAC name of 4-[4-chloro-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonyl chloride (CID 24962678) is 4-[4-chloro-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonyl chloride.
What is the SMILES notation for 4-[4-chloro-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonyl chloride?
The canonical SMILES for 4-[4-chloro-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonyl chloride is CS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)nc(Cl)c2-c2ccc(S(=O)(=O)Cl)cc2)cc1.
What is the InChIKey of 4-[4-chloro-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonyl chloride?
The InChIKey is WWTHJVMBKGPMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2F3N2O4S2/c1-30(26,27)12-6-4-11(5-7-12)15-14(16(19)25-17(24-15)18(21,22)23)10-2-8-13(9-3-10)31(20,28)29/h2-9H,1H3.
What are the key properties of 4-[4-chloro-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonyl chloride?
4-[4-chloro-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonyl chloride has a molecular weight of 511.33 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonyl chloride is sourced from PubChem (CID 24962678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).