N-[2-chloro-4-methyl-5-[2-(2-oxopropyl)-4-pyridinyl]-3-pyridinyl]-2-fluoro-4-methylbenzenesulfonamide

C21H19ClFN3O3S — CID 157063521

IUPACN-[2-chloro-4-methyl-5-[2-(2-oxopropyl)-4-pyridinyl]-3-pyridinyl]-2-fluoro-4-methylbenzenesulfonamide
SMILESCC(=O)Cc1cc(-c2cnc(Cl)c(NS(=O)(=O)c3ccc(C)cc3F)c2C)ccn1
InChIInChI=1S/C21H19ClFN3O3S/c1-12-4-5-19(18(23)8-12)30(28,29)26-20-14(3)17(11-25-21(20)22)15-6-7-24-16(10-15)9-13(2)27/h4-8,10-11,26H,9H2,1-3H3
InChIKeyVAGJSMMYHKKYEQ-UHFFFAOYSA-N
MW447.92 g/mol
LogP4.49
Rot. Bonds6

About N-[2-chloro-4-methyl-5-[2-(2-oxopropyl)-4-pyridinyl]-3-pyridinyl]-2-fluoro-4-methylbenzenesulfonamide

N-[2-chloro-4-methyl-5-[2-(2-oxopropyl)-4-pyridinyl]-3-pyridinyl]-2-fluoro-4-methylbenzenesulfonamide (PubChem CID 157063521) has the molecular formula C21H19ClFN3O3S and a molecular weight of 447.92 g/mol. Its IUPAC name is N-[2-chloro-4-methyl-5-[2-(2-oxopropyl)-4-pyridinyl]-3-pyridinyl]-2-fluoro-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-4-methyl-5-[2-(2-oxopropyl)-4-pyridinyl]-3-pyridinyl]-2-fluoro-4-methylbenzenesulfonamide
PubChem CID157063521
Molecular FormulaC21H19ClFN3O3S
Molecular Weight447.92 g/mol
Exact Mass447.08
IUPAC NameN-[2-chloro-4-methyl-5-[2-(2-oxopropyl)-4-pyridinyl]-3-pyridinyl]-2-fluoro-4-methylbenzenesulfonamide
SMILESCC(=O)Cc1cc(-c2cnc(Cl)c(NS(=O)(=O)c3ccc(C)cc3F)c2C)ccn1
InChIInChI=1S/C21H19ClFN3O3S/c1-12-4-5-19(18(23)8-12)30(28,29)26-20-14(3)17(11-25-21(20)22)15-6-7-24-16(10-15)9-13(2)27/h4-8,10-11,26H,9H2,1-3H3
InChIKeyVAGJSMMYHKKYEQ-UHFFFAOYSA-N
XLogP4.49
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-oxopropyl)-4-pyridinyl]-3-pyridinyl]-2-fluoro-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-chloro-4-methyl-5-[2-(2-oxopropyl)-4-pyridinyl]-3-pyridinyl]-2-fluoro-4-methylbenzenesulfonamide (CID 157063521) is N-[2-chloro-4-methyl-5-[2-(2-oxopropyl)-4-pyridinyl]-3-pyridinyl]-2-fluoro-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-chloro-4-methyl-5-[2-(2-oxopropyl)-4-pyridinyl]-3-pyridinyl]-2-fluoro-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-chloro-4-methyl-5-[2-(2-oxopropyl)-4-pyridinyl]-3-pyridinyl]-2-fluoro-4-methylbenzenesulfonamide is CC(=O)Cc1cc(-c2cnc(Cl)c(NS(=O)(=O)c3ccc(C)cc3F)c2C)ccn1.
What is the InChIKey of N-[2-chloro-4-methyl-5-[2-(2-oxopropyl)-4-pyridinyl]-3-pyridinyl]-2-fluoro-4-methylbenzenesulfonamide?
The InChIKey is VAGJSMMYHKKYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O3S/c1-12-4-5-19(18(23)8-12)30(28,29)26-20-14(3)17(11-25-21(20)22)15-6-7-24-16(10-15)9-13(2)27/h4-8,10-11,26H,9H2,1-3H3.
What are the key properties of N-[2-chloro-4-methyl-5-[2-(2-oxopropyl)-4-pyridinyl]-3-pyridinyl]-2-fluoro-4-methylbenzenesulfonamide?
N-[2-chloro-4-methyl-5-[2-(2-oxopropyl)-4-pyridinyl]-3-pyridinyl]-2-fluoro-4-methylbenzenesulfonamide has a molecular weight of 447.92 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-methyl-5-[2-(2-oxopropyl)-4-pyridinyl]-3-pyridinyl]-2-fluoro-4-methylbenzenesulfonamide is sourced from PubChem (CID 157063521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).