N-[5-[2-(4-chloro-6-methylpyrimidin-5-yl)ethynyl]-2-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide

C19H13ClF2N4O2S — CID 88919578

IUPACN-[5-[2-(4-chloro-6-methylpyrimidin-5-yl)ethynyl]-2-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCc1ncc(C#Cc2c(C)ncnc2Cl)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C19H13ClF2N4O2S/c1-11-15(19(20)25-10-24-11)5-3-13-7-17(12(2)23-9-13)26-29(27,28)18-6-4-14(21)8-16(18)22/h4,6-10,26H,1-2H3
InChIKeyVAQMFKQUZGEONY-UHFFFAOYSA-N
MW434.86 g/mol
LogP3.62
Rot. Bonds3

About N-[5-[2-(4-chloro-6-methylpyrimidin-5-yl)ethynyl]-2-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide

N-[5-[2-(4-chloro-6-methylpyrimidin-5-yl)ethynyl]-2-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 88919578) has the molecular formula C19H13ClF2N4O2S and a molecular weight of 434.86 g/mol. Its IUPAC name is N-[5-[2-(4-chloro-6-methylpyrimidin-5-yl)ethynyl]-2-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[2-(4-chloro-6-methylpyrimidin-5-yl)ethynyl]-2-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide
PubChem CID88919578
Molecular FormulaC19H13ClF2N4O2S
Molecular Weight434.86 g/mol
Exact Mass434.04
IUPAC NameN-[5-[2-(4-chloro-6-methylpyrimidin-5-yl)ethynyl]-2-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCc1ncc(C#Cc2c(C)ncnc2Cl)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C19H13ClF2N4O2S/c1-11-15(19(20)25-10-24-11)5-3-13-7-17(12(2)23-9-13)26-29(27,28)18-6-4-14(21)8-16(18)22/h4,6-10,26H,1-2H3
InChIKeyVAQMFKQUZGEONY-UHFFFAOYSA-N
XLogP3.62
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.86
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[5-[2-(4-chloro-6-methylpyrimidin-5-yl)ethynyl]-2-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[5-[2-(4-chloro-6-methylpyrimidin-5-yl)ethynyl]-2-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 88919578) is N-[5-[2-(4-chloro-6-methylpyrimidin-5-yl)ethynyl]-2-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[5-[2-(4-chloro-6-methylpyrimidin-5-yl)ethynyl]-2-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[5-[2-(4-chloro-6-methylpyrimidin-5-yl)ethynyl]-2-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide is Cc1ncc(C#Cc2c(C)ncnc2Cl)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of N-[5-[2-(4-chloro-6-methylpyrimidin-5-yl)ethynyl]-2-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is VAQMFKQUZGEONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF2N4O2S/c1-11-15(19(20)25-10-24-11)5-3-13-7-17(12(2)23-9-13)26-29(27,28)18-6-4-14(21)8-16(18)22/h4,6-10,26H,1-2H3.
What are the key properties of N-[5-[2-(4-chloro-6-methylpyrimidin-5-yl)ethynyl]-2-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
N-[5-[2-(4-chloro-6-methylpyrimidin-5-yl)ethynyl]-2-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 434.86 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(4-chloro-6-methylpyrimidin-5-yl)ethynyl]-2-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 88919578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).