4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-methylpyridine-2-carboxylic acid

C20H14ClF2NO4S — CID 23114575

IUPAC4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-methylpyridine-2-carboxylic acid
SMILESCc1cnc(C(=O)O)cc1C(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H14ClF2NO4S/c1-11-10-24-18(20(25)26)9-15(11)19(16-8-13(22)4-7-17(16)23)29(27,28)14-5-2-12(21)3-6-14/h2-10,19H,1H3,(H,25,26)
InChIKeyXXVSMPXNKQDUDP-UHFFFAOYSA-N
MW437.85 g/mol
LogP4.58
Rot. Bonds5

About 4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-methylpyridine-2-carboxylic acid

4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-methylpyridine-2-carboxylic acid (PubChem CID 23114575) has the molecular formula C20H14ClF2NO4S and a molecular weight of 437.85 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-methylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-methylpyridine-2-carboxylic acid
PubChem CID23114575
Molecular FormulaC20H14ClF2NO4S
Molecular Weight437.85 g/mol
Exact Mass437.03
IUPAC Name4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-methylpyridine-2-carboxylic acid
SMILESCc1cnc(C(=O)O)cc1C(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H14ClF2NO4S/c1-11-10-24-18(20(25)26)9-15(11)19(16-8-13(22)4-7-17(16)23)29(27,28)14-5-2-12(21)3-6-14/h2-10,19H,1H3,(H,25,26)
InChIKeyXXVSMPXNKQDUDP-UHFFFAOYSA-N
XLogP4.58
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.85
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-methylpyridine-2-carboxylic acid?
The IUPAC name of 4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-methylpyridine-2-carboxylic acid (CID 23114575) is 4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-methylpyridine-2-carboxylic acid.
What is the SMILES notation for 4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-methylpyridine-2-carboxylic acid?
The canonical SMILES for 4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-methylpyridine-2-carboxylic acid is Cc1cnc(C(=O)O)cc1C(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-methylpyridine-2-carboxylic acid?
The InChIKey is XXVSMPXNKQDUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF2NO4S/c1-11-10-24-18(20(25)26)9-15(11)19(16-8-13(22)4-7-17(16)23)29(27,28)14-5-2-12(21)3-6-14/h2-10,19H,1H3,(H,25,26).
What are the key properties of 4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-methylpyridine-2-carboxylic acid?
4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-methylpyridine-2-carboxylic acid has a molecular weight of 437.85 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-methylpyridine-2-carboxylic acid is sourced from PubChem (CID 23114575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).