2,5-difluoro-4-[[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylmethyl]benzoic acid

C20H16F2N2O5S — CID 147978188

IUPAC2,5-difluoro-4-[[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylmethyl]benzoic acid
SMILESCOCc1ncc(-c2ccc(S(=O)(=O)Cc3cc(F)c(C(=O)O)cc3F)cc2)cn1
InChIInChI=1S/C20H16F2N2O5S/c1-29-10-19-23-8-14(9-24-19)12-2-4-15(5-3-12)30(27,28)11-13-6-18(22)16(20(25)26)7-17(13)21/h2-9H,10-11H2,1H3,(H,25,26)
InChIKeyISRWPXNYDCLWGE-UHFFFAOYSA-N
MW434.42 g/mol
LogP3.24
Rot. Bonds7

About 2,5-difluoro-4-[[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylmethyl]benzoic acid

2,5-difluoro-4-[[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylmethyl]benzoic acid (PubChem CID 147978188) has the molecular formula C20H16F2N2O5S and a molecular weight of 434.42 g/mol. Its IUPAC name is 2,5-difluoro-4-[[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylmethyl]benzoic acid.

Molecular Properties

Compound Name2,5-difluoro-4-[[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylmethyl]benzoic acid
PubChem CID147978188
Molecular FormulaC20H16F2N2O5S
Molecular Weight434.42 g/mol
Exact Mass434.07
IUPAC Name2,5-difluoro-4-[[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylmethyl]benzoic acid
SMILESCOCc1ncc(-c2ccc(S(=O)(=O)Cc3cc(F)c(C(=O)O)cc3F)cc2)cn1
InChIInChI=1S/C20H16F2N2O5S/c1-29-10-19-23-8-14(9-24-19)12-2-4-15(5-3-12)30(27,28)11-13-6-18(22)16(20(25)26)7-17(13)21/h2-9H,10-11H2,1H3,(H,25,26)
InChIKeyISRWPXNYDCLWGE-UHFFFAOYSA-N
XLogP3.24
TPSA106.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,5-difluoro-4-[[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylmethyl]benzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

N-(2,5-difluorophenyl)-4-[2-(methoxymethyl)pyrimidin-5-yl]benzenesulfonamide
CID 141437586
2-fluoro-5-[(2-methylphenyl)methylsulfonyl]benzoic acid
CID 43323588
2-fluoro-5-(pyridin-2-ylmethylsulfonyl)benzoic acid
CID 43323590
2-fluoro-5-(2-methoxypyrimidin-5-yl)benzoic acid
CID 112747590
4-[(2,5-difluorophenyl)methylsulfonyl]benzoic acid
CID 60972281
2,5-difluoro-4-[[4-(2-methoxyethylcarbamoyl)phenyl]sulfonylamino]benzoic acid
CID 130296884
methyl 2-(benzenesulfonylmethyl)-5-[4-(benzenesulfonylmethyl)-3-methoxycarbonylphenyl]benzoate
CID 25171997
5-fluoro-2-(4-methylsulfonylphenyl)pyridine-4-carboxylic acid
CID 155818629
1-(benzenesulfonylmethyl)-2-(methoxymethyl)benzene
CID 122679524
2-fluoro-5-(1,2,4-oxadiazol-3-ylmethylsulfonyl)benzoic acid
CID 43323578
4-fluoro-2-(methoxymethyl)benzoic acid
CID 91235487
2-fluoro-4-(3-fluoro-4-phenylmethoxyphenyl)benzoic acid
CID 72704684

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-[[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylmethyl]benzoic acid?
The IUPAC name of 2,5-difluoro-4-[[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylmethyl]benzoic acid (CID 147978188) is 2,5-difluoro-4-[[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylmethyl]benzoic acid.
What is the SMILES notation for 2,5-difluoro-4-[[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylmethyl]benzoic acid?
The canonical SMILES for 2,5-difluoro-4-[[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylmethyl]benzoic acid is COCc1ncc(-c2ccc(S(=O)(=O)Cc3cc(F)c(C(=O)O)cc3F)cc2)cn1.
What is the InChIKey of 2,5-difluoro-4-[[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylmethyl]benzoic acid?
The InChIKey is ISRWPXNYDCLWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N2O5S/c1-29-10-19-23-8-14(9-24-19)12-2-4-15(5-3-12)30(27,28)11-13-6-18(22)16(20(25)26)7-17(13)21/h2-9H,10-11H2,1H3,(H,25,26).
What are the key properties of 2,5-difluoro-4-[[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylmethyl]benzoic acid?
2,5-difluoro-4-[[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylmethyl]benzoic acid has a molecular weight of 434.42 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4-[[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylmethyl]benzoic acid is sourced from PubChem (CID 147978188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).