N-[2-chloro-4-methyl-5-(2-methyl-4-pyridinyl)-3-pyridinyl]-2,4-difluorobenzenesulfonamide

C18H14ClF2N3O2S — CID 118302663

IUPACN-[2-chloro-4-methyl-5-(2-methyl-4-pyridinyl)-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCc1cc(-c2cnc(Cl)c(NS(=O)(=O)c3ccc(F)cc3F)c2C)ccn1
InChIInChI=1S/C18H14ClF2N3O2S/c1-10-7-12(5-6-22-10)14-9-23-18(19)17(11(14)2)24-27(25,26)16-4-3-13(20)8-15(16)21/h3-9,24H,1-2H3
InChIKeyKZFYVMVOEZGIMR-UHFFFAOYSA-N
MW409.85 g/mol
LogP4.49
Rot. Bonds4

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

N-[2-chloro-4-methyl-5-(2-methyl-4-pyridinyl)-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 118302663) has the molecular formula C18H14ClF2N3O2S and a molecular weight of 409.85 g/mol. Its IUPAC name is N-[2-chloro-4-methyl-5-(2-methyl-4-pyridinyl)-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-4-methyl-5-(2-methyl-4-pyridinyl)-3-pyridinyl]-2,4-difluorobenzenesulfonamide
PubChem CID118302663
Molecular FormulaC18H14ClF2N3O2S
Molecular Weight409.85 g/mol
Exact Mass409.05
IUPAC NameN-[2-chloro-4-methyl-5-(2-methyl-4-pyridinyl)-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCc1cc(-c2cnc(Cl)c(NS(=O)(=O)c3ccc(F)cc3F)c2C)ccn1
InChIInChI=1S/C18H14ClF2N3O2S/c1-10-7-12(5-6-22-10)14-9-23-18(19)17(11(14)2)24-27(25,26)16-4-3-13(20)8-15(16)21/h3-9,24H,1-2H3
InChIKeyKZFYVMVOEZGIMR-UHFFFAOYSA-N
XLogP4.49
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.85
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-methyl-5-(2-methyl-4-pyridinyl)-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[2-chloro-4-methyl-5-(2-methyl-4-pyridinyl)-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 118302663) is N-[2-chloro-4-methyl-5-(2-methyl-4-pyridinyl)-3-pyridinyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[2-chloro-4-methyl-5-(2-methyl-4-pyridinyl)-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[2-chloro-4-methyl-5-(2-methyl-4-pyridinyl)-3-pyridinyl]-2,4-difluorobenzenesulfonamide is Cc1cc(-c2cnc(Cl)c(NS(=O)(=O)c3ccc(F)cc3F)c2C)ccn1.
What is the InChIKey of N-[2-chloro-4-methyl-5-(2-methyl-4-pyridinyl)-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is KZFYVMVOEZGIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF2N3O2S/c1-10-7-12(5-6-22-10)14-9-23-18(19)17(11(14)2)24-27(25,26)16-4-3-13(20)8-15(16)21/h3-9,24H,1-2H3.
What are the key properties of N-[2-chloro-4-methyl-5-(2-methyl-4-pyridinyl)-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
N-[2-chloro-4-methyl-5-(2-methyl-4-pyridinyl)-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 409.85 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-methyl-5-(2-methyl-4-pyridinyl)-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 118302663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).