4-[5-[3-(aminomethyl)-4-fluorophenyl]-1-(3-chloro-4-fluorophenyl)-6-oxopyridazin-4-yl]benzenesulfonamide

C23H17ClF2N4O3S — CID 172857525

IUPAC4-[5-[3-(aminomethyl)-4-fluorophenyl]-1-(3-chloro-4-fluorophenyl)-6-oxopyridazin-4-yl]benzenesulfonamide
SMILESNCc1cc(-c2c(-c3ccc(S(N)(=O)=O)cc3)cnn(-c3ccc(F)c(Cl)c3)c2=O)ccc1F
InChIInChI=1S/C23H17ClF2N4O3S/c24-19-10-16(4-8-21(19)26)30-23(31)22(14-3-7-20(25)15(9-14)11-27)18(12-29-30)13-1-5-17(6-2-13)34(28,32)33/h1-10,12H,11,27H2,(H2,28,32,33)
InChIKeyYXJXOIDHAOYELH-UHFFFAOYSA-N
MW502.93 g/mol
LogP3.60
Rot. Bonds5

About 4-[5-[3-(aminomethyl)-4-fluorophenyl]-1-(3-chloro-4-fluorophenyl)-6-oxopyridazin-4-yl]benzenesulfonamide

4-[5-[3-(aminomethyl)-4-fluorophenyl]-1-(3-chloro-4-fluorophenyl)-6-oxopyridazin-4-yl]benzenesulfonamide (PubChem CID 172857525) has the molecular formula C23H17ClF2N4O3S and a molecular weight of 502.93 g/mol. Its IUPAC name is 4-[5-[3-(aminomethyl)-4-fluorophenyl]-1-(3-chloro-4-fluorophenyl)-6-oxopyridazin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-[3-(aminomethyl)-4-fluorophenyl]-1-(3-chloro-4-fluorophenyl)-6-oxopyridazin-4-yl]benzenesulfonamide
PubChem CID172857525
Molecular FormulaC23H17ClF2N4O3S
Molecular Weight502.93 g/mol
Exact Mass502.07
IUPAC Name4-[5-[3-(aminomethyl)-4-fluorophenyl]-1-(3-chloro-4-fluorophenyl)-6-oxopyridazin-4-yl]benzenesulfonamide
SMILESNCc1cc(-c2c(-c3ccc(S(N)(=O)=O)cc3)cnn(-c3ccc(F)c(Cl)c3)c2=O)ccc1F
InChIInChI=1S/C23H17ClF2N4O3S/c24-19-10-16(4-8-21(19)26)30-23(31)22(14-3-7-20(25)15(9-14)11-27)18(12-29-30)13-1-5-17(6-2-13)34(28,32)33/h1-10,12H,11,27H2,(H2,28,32,33)
InChIKeyYXJXOIDHAOYELH-UHFFFAOYSA-N
XLogP3.60
TPSA121.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.93
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-(aminomethyl)-4-fluorophenyl]-1-(3-chloro-4-fluorophenyl)-6-oxopyridazin-4-yl]benzenesulfonamide?
The IUPAC name of 4-[5-[3-(aminomethyl)-4-fluorophenyl]-1-(3-chloro-4-fluorophenyl)-6-oxopyridazin-4-yl]benzenesulfonamide (CID 172857525) is 4-[5-[3-(aminomethyl)-4-fluorophenyl]-1-(3-chloro-4-fluorophenyl)-6-oxopyridazin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-[3-(aminomethyl)-4-fluorophenyl]-1-(3-chloro-4-fluorophenyl)-6-oxopyridazin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-[3-(aminomethyl)-4-fluorophenyl]-1-(3-chloro-4-fluorophenyl)-6-oxopyridazin-4-yl]benzenesulfonamide is NCc1cc(-c2c(-c3ccc(S(N)(=O)=O)cc3)cnn(-c3ccc(F)c(Cl)c3)c2=O)ccc1F.
What is the InChIKey of 4-[5-[3-(aminomethyl)-4-fluorophenyl]-1-(3-chloro-4-fluorophenyl)-6-oxopyridazin-4-yl]benzenesulfonamide?
The InChIKey is YXJXOIDHAOYELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF2N4O3S/c24-19-10-16(4-8-21(19)26)30-23(31)22(14-3-7-20(25)15(9-14)11-27)18(12-29-30)13-1-5-17(6-2-13)34(28,32)33/h1-10,12H,11,27H2,(H2,28,32,33).
What are the key properties of 4-[5-[3-(aminomethyl)-4-fluorophenyl]-1-(3-chloro-4-fluorophenyl)-6-oxopyridazin-4-yl]benzenesulfonamide?
4-[5-[3-(aminomethyl)-4-fluorophenyl]-1-(3-chloro-4-fluorophenyl)-6-oxopyridazin-4-yl]benzenesulfonamide has a molecular weight of 502.93 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-(aminomethyl)-4-fluorophenyl]-1-(3-chloro-4-fluorophenyl)-6-oxopyridazin-4-yl]benzenesulfonamide is sourced from PubChem (CID 172857525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).