4-[5-(7-cyclopentylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-3-methoxybenzenesulfonamide

C23H22FN5O3S — CID 90224613

IUPAC4-[5-(7-cyclopentylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-3-methoxybenzenesulfonamide
SMILESCOc1cc(S(N)(=O)=O)ccc1-c1cc(-c2cnnc3c2ncn3C2CCCC2)ccc1F
InChIInChI=1S/C23H22FN5O3S/c1-32-21-11-16(33(25,30)31)7-8-17(21)18-10-14(6-9-20(18)24)19-12-27-28-23-22(19)26-13-29(23)15-4-2-3-5-15/h6-13,15H,2-5H2,1H3,(H2,25,30,31)
InChIKeyJPGTZVPDCMRYND-UHFFFAOYSA-N
MW467.53 g/mol
LogP4.07
Rot. Bonds5

About 4-[5-(7-cyclopentylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-3-methoxybenzenesulfonamide

4-[5-(7-cyclopentylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-3-methoxybenzenesulfonamide (PubChem CID 90224613) has the molecular formula C23H22FN5O3S and a molecular weight of 467.53 g/mol. Its IUPAC name is 4-[5-(7-cyclopentylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-3-methoxybenzenesulfonamide.

Molecular Properties

Compound Name4-[5-(7-cyclopentylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-3-methoxybenzenesulfonamide
PubChem CID90224613
Molecular FormulaC23H22FN5O3S
Molecular Weight467.53 g/mol
Exact Mass467.14
IUPAC Name4-[5-(7-cyclopentylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-3-methoxybenzenesulfonamide
SMILESCOc1cc(S(N)(=O)=O)ccc1-c1cc(-c2cnnc3c2ncn3C2CCCC2)ccc1F
InChIInChI=1S/C23H22FN5O3S/c1-32-21-11-16(33(25,30)31)7-8-17(21)18-10-14(6-9-20(18)24)19-12-27-28-23-22(19)26-13-29(23)15-4-2-3-5-15/h6-13,15H,2-5H2,1H3,(H2,25,30,31)
InChIKeyJPGTZVPDCMRYND-UHFFFAOYSA-N
XLogP4.07
TPSA112.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(7-cyclopentylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-3-methoxybenzenesulfonamide?
The IUPAC name of 4-[5-(7-cyclopentylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-3-methoxybenzenesulfonamide (CID 90224613) is 4-[5-(7-cyclopentylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-3-methoxybenzenesulfonamide.
What is the SMILES notation for 4-[5-(7-cyclopentylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-3-methoxybenzenesulfonamide?
The canonical SMILES for 4-[5-(7-cyclopentylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-3-methoxybenzenesulfonamide is COc1cc(S(N)(=O)=O)ccc1-c1cc(-c2cnnc3c2ncn3C2CCCC2)ccc1F.
What is the InChIKey of 4-[5-(7-cyclopentylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-3-methoxybenzenesulfonamide?
The InChIKey is JPGTZVPDCMRYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O3S/c1-32-21-11-16(33(25,30)31)7-8-17(21)18-10-14(6-9-20(18)24)19-12-27-28-23-22(19)26-13-29(23)15-4-2-3-5-15/h6-13,15H,2-5H2,1H3,(H2,25,30,31).
What are the key properties of 4-[5-(7-cyclopentylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-3-methoxybenzenesulfonamide?
4-[5-(7-cyclopentylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-3-methoxybenzenesulfonamide has a molecular weight of 467.53 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(7-cyclopentylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-3-methoxybenzenesulfonamide is sourced from PubChem (CID 90224613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).