6-[4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-N-ethyl-N-phenylpyridine-3-sulfonamide

C24H22ClFN4O3S — CID 46833477

IUPAC6-[4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-N-ethyl-N-phenylpyridine-3-sulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(-n2[nH]c(C)c(Cc3c(F)cccc3Cl)c2=O)nc1
InChIInChI=1S/C24H22ClFN4O3S/c1-3-29(17-8-5-4-6-9-17)34(32,33)18-12-13-23(27-15-18)30-24(31)19(16(2)28-30)14-20-21(25)10-7-11-22(20)26/h4-13,15,28H,3,14H2,1-2H3
InChIKeyLGDXKNONLNVFIM-UHFFFAOYSA-N
MW500.98 g/mol
LogP4.47
Rot. Bonds7

About 6-[4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-N-ethyl-N-phenylpyridine-3-sulfonamide

6-[4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-N-ethyl-N-phenylpyridine-3-sulfonamide (PubChem CID 46833477) has the molecular formula C24H22ClFN4O3S and a molecular weight of 500.98 g/mol. Its IUPAC name is 6-[4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-N-ethyl-N-phenylpyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-N-ethyl-N-phenylpyridine-3-sulfonamide
PubChem CID46833477
Molecular FormulaC24H22ClFN4O3S
Molecular Weight500.98 g/mol
Exact Mass500.11
IUPAC Name6-[4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-N-ethyl-N-phenylpyridine-3-sulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(-n2[nH]c(C)c(Cc3c(F)cccc3Cl)c2=O)nc1
InChIInChI=1S/C24H22ClFN4O3S/c1-3-29(17-8-5-4-6-9-17)34(32,33)18-12-13-23(27-15-18)30-24(31)19(16(2)28-30)14-20-21(25)10-7-11-22(20)26/h4-13,15,28H,3,14H2,1-2H3
InChIKeyLGDXKNONLNVFIM-UHFFFAOYSA-N
XLogP4.47
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.98
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-N-ethyl-N-phenylpyridine-3-sulfonamide?
The IUPAC name of 6-[4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-N-ethyl-N-phenylpyridine-3-sulfonamide (CID 46833477) is 6-[4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-N-ethyl-N-phenylpyridine-3-sulfonamide.
What is the SMILES notation for 6-[4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-N-ethyl-N-phenylpyridine-3-sulfonamide?
The canonical SMILES for 6-[4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-N-ethyl-N-phenylpyridine-3-sulfonamide is CCN(c1ccccc1)S(=O)(=O)c1ccc(-n2[nH]c(C)c(Cc3c(F)cccc3Cl)c2=O)nc1.
What is the InChIKey of 6-[4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-N-ethyl-N-phenylpyridine-3-sulfonamide?
The InChIKey is LGDXKNONLNVFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O3S/c1-3-29(17-8-5-4-6-9-17)34(32,33)18-12-13-23(27-15-18)30-24(31)19(16(2)28-30)14-20-21(25)10-7-11-22(20)26/h4-13,15,28H,3,14H2,1-2H3.
What are the key properties of 6-[4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-N-ethyl-N-phenylpyridine-3-sulfonamide?
6-[4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-N-ethyl-N-phenylpyridine-3-sulfonamide has a molecular weight of 500.98 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-N-ethyl-N-phenylpyridine-3-sulfonamide is sourced from PubChem (CID 46833477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).