N-[3-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-2,5-dichlorobenzenesulfonamide

C20H13Cl2F2N3O2S — CID 134263772

IUPACN-[3-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-2,5-dichlorobenzenesulfonamide
SMILESCc1nc(N)ccc1C#Cc1c(F)ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)c1F
InChIInChI=1S/C20H13Cl2F2N3O2S/c1-11-12(3-9-19(25)26-11)2-5-14-16(23)7-8-17(20(14)24)27-30(28,29)18-10-13(21)4-6-15(18)22/h3-4,6-10,27H,1H3,(H2,25,26)
InChIKeyBWUFIYWGNSCJFM-UHFFFAOYSA-N
MW468.31 g/mol
LogP4.76
Rot. Bonds3

About N-[3-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-2,5-dichlorobenzenesulfonamide

N-[3-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-2,5-dichlorobenzenesulfonamide (PubChem CID 134263772) has the molecular formula C20H13Cl2F2N3O2S and a molecular weight of 468.31 g/mol. Its IUPAC name is N-[3-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-2,5-dichlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-2,5-dichlorobenzenesulfonamide
PubChem CID134263772
Molecular FormulaC20H13Cl2F2N3O2S
Molecular Weight468.31 g/mol
Exact Mass467.01
IUPAC NameN-[3-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-2,5-dichlorobenzenesulfonamide
SMILESCc1nc(N)ccc1C#Cc1c(F)ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)c1F
InChIInChI=1S/C20H13Cl2F2N3O2S/c1-11-12(3-9-19(25)26-11)2-5-14-16(23)7-8-17(20(14)24)27-30(28,29)18-10-13(21)4-6-15(18)22/h3-4,6-10,27H,1H3,(H2,25,26)
InChIKeyBWUFIYWGNSCJFM-UHFFFAOYSA-N
XLogP4.76
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.31
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-2,5-dichlorobenzenesulfonamide?
The IUPAC name of N-[3-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-2,5-dichlorobenzenesulfonamide (CID 134263772) is N-[3-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-2,5-dichlorobenzenesulfonamide.
What is the SMILES notation for N-[3-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-2,5-dichlorobenzenesulfonamide?
The canonical SMILES for N-[3-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-2,5-dichlorobenzenesulfonamide is Cc1nc(N)ccc1C#Cc1c(F)ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)c1F.
What is the InChIKey of N-[3-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-2,5-dichlorobenzenesulfonamide?
The InChIKey is BWUFIYWGNSCJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2F2N3O2S/c1-11-12(3-9-19(25)26-11)2-5-14-16(23)7-8-17(20(14)24)27-30(28,29)18-10-13(21)4-6-15(18)22/h3-4,6-10,27H,1H3,(H2,25,26).
What are the key properties of N-[3-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-2,5-dichlorobenzenesulfonamide?
N-[3-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-2,5-dichlorobenzenesulfonamide has a molecular weight of 468.31 g/mol, XLogP of 4.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-2,4-difluorophenyl]-2,5-dichlorobenzenesulfonamide is sourced from PubChem (CID 134263772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).