2-chloro-N-[5-[4-ethyl-6-(2-methyl-4-pyridinyl)pyrimidin-5-yl]-2-methyl-3-pyridinyl]-4-fluorobenzenesulfonamide

C24H21ClFN5O2S — CID 71234737

IUPAC2-chloro-N-[5-[4-ethyl-6-(2-methyl-4-pyridinyl)pyrimidin-5-yl]-2-methyl-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESCCc1ncnc(-c2ccnc(C)c2)c1-c1cnc(C)c(NS(=O)(=O)c2ccc(F)cc2Cl)c1
InChIInChI=1S/C24H21ClFN5O2S/c1-4-20-23(24(30-13-29-20)16-7-8-27-14(2)9-16)17-10-21(15(3)28-12-17)31-34(32,33)22-6-5-18(26)11-19(22)25/h5-13,31H,4H2,1-3H3
InChIKeyHEZJKCCUSXJFEV-UHFFFAOYSA-N
MW497.98 g/mol
LogP5.37
Rot. Bonds6

About 2-chloro-N-[5-[4-ethyl-6-(2-methyl-4-pyridinyl)pyrimidin-5-yl]-2-methyl-3-pyridinyl]-4-fluorobenzenesulfonamide

2-chloro-N-[5-[4-ethyl-6-(2-methyl-4-pyridinyl)pyrimidin-5-yl]-2-methyl-3-pyridinyl]-4-fluorobenzenesulfonamide (PubChem CID 71234737) has the molecular formula C24H21ClFN5O2S and a molecular weight of 497.98 g/mol. Its IUPAC name is 2-chloro-N-[5-[4-ethyl-6-(2-methyl-4-pyridinyl)pyrimidin-5-yl]-2-methyl-3-pyridinyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[5-[4-ethyl-6-(2-methyl-4-pyridinyl)pyrimidin-5-yl]-2-methyl-3-pyridinyl]-4-fluorobenzenesulfonamide
PubChem CID71234737
Molecular FormulaC24H21ClFN5O2S
Molecular Weight497.98 g/mol
Exact Mass497.11
IUPAC Name2-chloro-N-[5-[4-ethyl-6-(2-methyl-4-pyridinyl)pyrimidin-5-yl]-2-methyl-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESCCc1ncnc(-c2ccnc(C)c2)c1-c1cnc(C)c(NS(=O)(=O)c2ccc(F)cc2Cl)c1
InChIInChI=1S/C24H21ClFN5O2S/c1-4-20-23(24(30-13-29-20)16-7-8-27-14(2)9-16)17-10-21(15(3)28-12-17)31-34(32,33)22-6-5-18(26)11-19(22)25/h5-13,31H,4H2,1-3H3
InChIKeyHEZJKCCUSXJFEV-UHFFFAOYSA-N
XLogP5.37
TPSA97.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.98
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-[4-ethyl-6-(2-methyl-4-pyridinyl)pyrimidin-5-yl]-2-methyl-3-pyridinyl]-4-fluorobenzenesulfonamide?
The IUPAC name of 2-chloro-N-[5-[4-ethyl-6-(2-methyl-4-pyridinyl)pyrimidin-5-yl]-2-methyl-3-pyridinyl]-4-fluorobenzenesulfonamide (CID 71234737) is 2-chloro-N-[5-[4-ethyl-6-(2-methyl-4-pyridinyl)pyrimidin-5-yl]-2-methyl-3-pyridinyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[5-[4-ethyl-6-(2-methyl-4-pyridinyl)pyrimidin-5-yl]-2-methyl-3-pyridinyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 2-chloro-N-[5-[4-ethyl-6-(2-methyl-4-pyridinyl)pyrimidin-5-yl]-2-methyl-3-pyridinyl]-4-fluorobenzenesulfonamide is CCc1ncnc(-c2ccnc(C)c2)c1-c1cnc(C)c(NS(=O)(=O)c2ccc(F)cc2Cl)c1.
What is the InChIKey of 2-chloro-N-[5-[4-ethyl-6-(2-methyl-4-pyridinyl)pyrimidin-5-yl]-2-methyl-3-pyridinyl]-4-fluorobenzenesulfonamide?
The InChIKey is HEZJKCCUSXJFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN5O2S/c1-4-20-23(24(30-13-29-20)16-7-8-27-14(2)9-16)17-10-21(15(3)28-12-17)31-34(32,33)22-6-5-18(26)11-19(22)25/h5-13,31H,4H2,1-3H3.
What are the key properties of 2-chloro-N-[5-[4-ethyl-6-(2-methyl-4-pyridinyl)pyrimidin-5-yl]-2-methyl-3-pyridinyl]-4-fluorobenzenesulfonamide?
2-chloro-N-[5-[4-ethyl-6-(2-methyl-4-pyridinyl)pyrimidin-5-yl]-2-methyl-3-pyridinyl]-4-fluorobenzenesulfonamide has a molecular weight of 497.98 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-[4-ethyl-6-(2-methyl-4-pyridinyl)pyrimidin-5-yl]-2-methyl-3-pyridinyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 71234737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).