2,4-difluoro-N-[2-(hydroxymethyl)-5-(4-pyridazin-4-ylquinolin-7-yl)-3-pyridinyl]benzenesulfonamide

C25H17F2N5O3S — CID 153496424

IUPAC2,4-difluoro-N-[2-(hydroxymethyl)-5-(4-pyridazin-4-ylquinolin-7-yl)-3-pyridinyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccc3c(-c4ccnnc4)ccnc3c2)cnc1CO)c1ccc(F)cc1F
InChIInChI=1S/C25H17F2N5O3S/c26-18-2-4-25(21(27)11-18)36(34,35)32-23-10-17(12-29-24(23)14-33)15-1-3-20-19(6-7-28-22(20)9-15)16-5-8-30-31-13-16/h1-13,32-33H,14H2
InChIKeyGLHZGWDBUWNQKV-UHFFFAOYSA-N
MW505.51 g/mol
LogP4.33
Rot. Bonds6

About 2,4-difluoro-N-[2-(hydroxymethyl)-5-(4-pyridazin-4-ylquinolin-7-yl)-3-pyridinyl]benzenesulfonamide

2,4-difluoro-N-[2-(hydroxymethyl)-5-(4-pyridazin-4-ylquinolin-7-yl)-3-pyridinyl]benzenesulfonamide (PubChem CID 153496424) has the molecular formula C25H17F2N5O3S and a molecular weight of 505.51 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-(hydroxymethyl)-5-(4-pyridazin-4-ylquinolin-7-yl)-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[2-(hydroxymethyl)-5-(4-pyridazin-4-ylquinolin-7-yl)-3-pyridinyl]benzenesulfonamide
PubChem CID153496424
Molecular FormulaC25H17F2N5O3S
Molecular Weight505.51 g/mol
Exact Mass505.10
IUPAC Name2,4-difluoro-N-[2-(hydroxymethyl)-5-(4-pyridazin-4-ylquinolin-7-yl)-3-pyridinyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccc3c(-c4ccnnc4)ccnc3c2)cnc1CO)c1ccc(F)cc1F
InChIInChI=1S/C25H17F2N5O3S/c26-18-2-4-25(21(27)11-18)36(34,35)32-23-10-17(12-29-24(23)14-33)15-1-3-20-19(6-7-28-22(20)9-15)16-5-8-30-31-13-16/h1-13,32-33H,14H2
InChIKeyGLHZGWDBUWNQKV-UHFFFAOYSA-N
XLogP4.33
TPSA117.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.51
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]-2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)pyridin-3-amine
CID 162510947
2,4-difluoro-N-[6-[4-[6-(hydroxymethyl)-3-pyridinyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide
CID 176816811
2,4-difluoro-N-(2-methoxy-5-pyridazin-4-ylquinolin-6-yl)benzenesulfonamide
CID 175576914
2,4-difluoro-N-[2-methoxy-5-[4-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
CID 74539863
2,4-difluoro-N-[2-methoxy-5-[4-[4-[(2-methylimidazol-1-yl)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
CID 118352671
N-[5-[4-[4-(2-ethyl-6-oxomorpholine-4-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 123177713
2,4-difluoro-N-[2-methyl-5-[4-[4-[(1R,4R)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
CID 58491880
2,4-difluoro-N-[2-(methoxymethyl)-5-(3-phenylbenzotriazol-5-yl)-3-pyridinyl]benzenesulfonamide
CID 134144092
N-[5-[4-(3,4-dihydroazocin-7-yl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 123953305
2,4-difluoro-N-[2-(methylamino)-5-[2-(2-oxopropyl)-4-pyridinyl]-3-pyridinyl]benzenesulfonamide
CID 161390016
N-[5-[4-(5-tert-butylcyclooctyl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 130291984
2,4-difluoro-N-[2-methoxy-5-(2-methyl-3-quinoxalin-6-ylindazol-5-yl)-3-pyridinyl]benzenesulfonamide
CID 71531982

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[2-(hydroxymethyl)-5-(4-pyridazin-4-ylquinolin-7-yl)-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[2-(hydroxymethyl)-5-(4-pyridazin-4-ylquinolin-7-yl)-3-pyridinyl]benzenesulfonamide (CID 153496424) is 2,4-difluoro-N-[2-(hydroxymethyl)-5-(4-pyridazin-4-ylquinolin-7-yl)-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-[2-(hydroxymethyl)-5-(4-pyridazin-4-ylquinolin-7-yl)-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[2-(hydroxymethyl)-5-(4-pyridazin-4-ylquinolin-7-yl)-3-pyridinyl]benzenesulfonamide is O=S(=O)(Nc1cc(-c2ccc3c(-c4ccnnc4)ccnc3c2)cnc1CO)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[2-(hydroxymethyl)-5-(4-pyridazin-4-ylquinolin-7-yl)-3-pyridinyl]benzenesulfonamide?
The InChIKey is GLHZGWDBUWNQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F2N5O3S/c26-18-2-4-25(21(27)11-18)36(34,35)32-23-10-17(12-29-24(23)14-33)15-1-3-20-19(6-7-28-22(20)9-15)16-5-8-30-31-13-16/h1-13,32-33H,14H2.
What are the key properties of 2,4-difluoro-N-[2-(hydroxymethyl)-5-(4-pyridazin-4-ylquinolin-7-yl)-3-pyridinyl]benzenesulfonamide?
2,4-difluoro-N-[2-(hydroxymethyl)-5-(4-pyridazin-4-ylquinolin-7-yl)-3-pyridinyl]benzenesulfonamide has a molecular weight of 505.51 g/mol, XLogP of 4.33, 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-(hydroxymethyl)-5-(4-pyridazin-4-ylquinolin-7-yl)-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 153496424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).