2,4-difluoro-N-[2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]benzenesulfonamide

C22H18F2N6O2S — CID 118298860

IUPAC2,4-difluoro-N-[2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]benzenesulfonamide
SMILESCc1nccc(Nc2cc(-c3cnc(C)c(NS(=O)(=O)c4ccc(F)cc4F)c3)ccn2)n1
InChIInChI=1S/C22H18F2N6O2S/c1-13-19(30-33(31,32)20-4-3-17(23)11-18(20)24)9-16(12-27-13)15-5-7-26-22(10-15)29-21-6-8-25-14(2)28-21/h3-12,30H,1-2H3,(H,25,26,28,29)
InChIKeyHFEBLRXDCZJTNF-UHFFFAOYSA-N
MW468.49 g/mol
LogP4.37
Rot. Bonds6

About 2,4-difluoro-N-[2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]benzenesulfonamide

2,4-difluoro-N-[2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]benzenesulfonamide (PubChem CID 118298860) has the molecular formula C22H18F2N6O2S and a molecular weight of 468.49 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]benzenesulfonamide
PubChem CID118298860
Molecular FormulaC22H18F2N6O2S
Molecular Weight468.49 g/mol
Exact Mass468.12
IUPAC Name2,4-difluoro-N-[2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]benzenesulfonamide
SMILESCc1nccc(Nc2cc(-c3cnc(C)c(NS(=O)(=O)c4ccc(F)cc4F)c3)ccn2)n1
InChIInChI=1S/C22H18F2N6O2S/c1-13-19(30-33(31,32)20-4-3-17(23)11-18(20)24)9-16(12-27-13)15-5-7-26-22(10-15)29-21-6-8-25-14(2)28-21/h3-12,30H,1-2H3,(H,25,26,28,29)
InChIKeyHFEBLRXDCZJTNF-UHFFFAOYSA-N
XLogP4.37
TPSA109.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]benzenesulfonamide (CID 118298860) is 2,4-difluoro-N-[2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-[2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]benzenesulfonamide is Cc1nccc(Nc2cc(-c3cnc(C)c(NS(=O)(=O)c4ccc(F)cc4F)c3)ccn2)n1.
What is the InChIKey of 2,4-difluoro-N-[2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]benzenesulfonamide?
The InChIKey is HFEBLRXDCZJTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N6O2S/c1-13-19(30-33(31,32)20-4-3-17(23)11-18(20)24)9-16(12-27-13)15-5-7-26-22(10-15)29-21-6-8-25-14(2)28-21/h3-12,30H,1-2H3,(H,25,26,28,29).
What are the key properties of 2,4-difluoro-N-[2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]benzenesulfonamide?
2,4-difluoro-N-[2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 468.49 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 118298860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).