5-chloro-N-[3-(2-fluoro-1-pyridin-3-ylpropoxy)quinoxalin-2-yl]-1,3-dimethylpyrazole-4-sulfonamide

C21H20ClFN6O3S — CID 67401155

IUPAC5-chloro-N-[3-(2-fluoro-1-pyridin-3-ylpropoxy)quinoxalin-2-yl]-1,3-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)Nc1nc2ccccc2nc1OC(c1cccnc1)C(C)F
InChIInChI=1S/C21H20ClFN6O3S/c1-12(23)17(14-7-6-10-24-11-14)32-21-20(25-15-8-4-5-9-16(15)26-21)28-33(30,31)18-13(2)27-29(3)19(18)22/h4-12,17H,1-3H3,(H,25,28)
InChIKeyDTBIYECSOYRJHD-UHFFFAOYSA-N
MW490.95 g/mol
LogP4.00
Rot. Bonds7

About 5-chloro-N-[3-(2-fluoro-1-pyridin-3-ylpropoxy)quinoxalin-2-yl]-1,3-dimethylpyrazole-4-sulfonamide

5-chloro-N-[3-(2-fluoro-1-pyridin-3-ylpropoxy)quinoxalin-2-yl]-1,3-dimethylpyrazole-4-sulfonamide (PubChem CID 67401155) has the molecular formula C21H20ClFN6O3S and a molecular weight of 490.95 g/mol. Its IUPAC name is 5-chloro-N-[3-(2-fluoro-1-pyridin-3-ylpropoxy)quinoxalin-2-yl]-1,3-dimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[3-(2-fluoro-1-pyridin-3-ylpropoxy)quinoxalin-2-yl]-1,3-dimethylpyrazole-4-sulfonamide
PubChem CID67401155
Molecular FormulaC21H20ClFN6O3S
Molecular Weight490.95 g/mol
Exact Mass490.10
IUPAC Name5-chloro-N-[3-(2-fluoro-1-pyridin-3-ylpropoxy)quinoxalin-2-yl]-1,3-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)Nc1nc2ccccc2nc1OC(c1cccnc1)C(C)F
InChIInChI=1S/C21H20ClFN6O3S/c1-12(23)17(14-7-6-10-24-11-14)32-21-20(25-15-8-4-5-9-16(15)26-21)28-33(30,31)18-13(2)27-29(3)19(18)22/h4-12,17H,1-3H3,(H,25,28)
InChIKeyDTBIYECSOYRJHD-UHFFFAOYSA-N
XLogP4.00
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.95
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-(2-fluoro-1-pyridin-3-ylpropoxy)quinoxalin-2-yl]-1,3-dimethylpyrazole-4-sulfonamide?
The IUPAC name of 5-chloro-N-[3-(2-fluoro-1-pyridin-3-ylpropoxy)quinoxalin-2-yl]-1,3-dimethylpyrazole-4-sulfonamide (CID 67401155) is 5-chloro-N-[3-(2-fluoro-1-pyridin-3-ylpropoxy)quinoxalin-2-yl]-1,3-dimethylpyrazole-4-sulfonamide.
What is the SMILES notation for 5-chloro-N-[3-(2-fluoro-1-pyridin-3-ylpropoxy)quinoxalin-2-yl]-1,3-dimethylpyrazole-4-sulfonamide?
The canonical SMILES for 5-chloro-N-[3-(2-fluoro-1-pyridin-3-ylpropoxy)quinoxalin-2-yl]-1,3-dimethylpyrazole-4-sulfonamide is Cc1nn(C)c(Cl)c1S(=O)(=O)Nc1nc2ccccc2nc1OC(c1cccnc1)C(C)F.
What is the InChIKey of 5-chloro-N-[3-(2-fluoro-1-pyridin-3-ylpropoxy)quinoxalin-2-yl]-1,3-dimethylpyrazole-4-sulfonamide?
The InChIKey is DTBIYECSOYRJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN6O3S/c1-12(23)17(14-7-6-10-24-11-14)32-21-20(25-15-8-4-5-9-16(15)26-21)28-33(30,31)18-13(2)27-29(3)19(18)22/h4-12,17H,1-3H3,(H,25,28).
What are the key properties of 5-chloro-N-[3-(2-fluoro-1-pyridin-3-ylpropoxy)quinoxalin-2-yl]-1,3-dimethylpyrazole-4-sulfonamide?
5-chloro-N-[3-(2-fluoro-1-pyridin-3-ylpropoxy)quinoxalin-2-yl]-1,3-dimethylpyrazole-4-sulfonamide has a molecular weight of 490.95 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-(2-fluoro-1-pyridin-3-ylpropoxy)quinoxalin-2-yl]-1,3-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 67401155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).