5-[5-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-methyl-N-(2-pyridin-2-ylethyl)benzenesulfonamide

C21H18Cl2N6O4S — CID 162727559

IUPAC5-[5-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-methyl-N-(2-pyridin-2-ylethyl)benzenesulfonamide
SMILESCc1ccc(-c2nnc(Cn3ncc(Cl)c(Cl)c3=O)o2)cc1S(=O)(=O)NCCc1ccccn1
InChIInChI=1S/C21H18Cl2N6O4S/c1-13-5-6-14(10-17(13)34(31,32)26-9-7-15-4-2-3-8-24-15)20-28-27-18(33-20)12-29-21(30)19(23)16(22)11-25-29/h2-6,8,10-11,26H,7,9,12H2,1H3
InChIKeyPHAVIGANMKYLLC-UHFFFAOYSA-N
MW521.39 g/mol
LogP2.87
Rot. Bonds8

About 5-[5-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-methyl-N-(2-pyridin-2-ylethyl)benzenesulfonamide

5-[5-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-methyl-N-(2-pyridin-2-ylethyl)benzenesulfonamide (PubChem CID 162727559) has the molecular formula C21H18Cl2N6O4S and a molecular weight of 521.39 g/mol. Its IUPAC name is 5-[5-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-methyl-N-(2-pyridin-2-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-[5-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-methyl-N-(2-pyridin-2-ylethyl)benzenesulfonamide
PubChem CID162727559
Molecular FormulaC21H18Cl2N6O4S
Molecular Weight521.39 g/mol
Exact Mass520.05
IUPAC Name5-[5-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-methyl-N-(2-pyridin-2-ylethyl)benzenesulfonamide
SMILESCc1ccc(-c2nnc(Cn3ncc(Cl)c(Cl)c3=O)o2)cc1S(=O)(=O)NCCc1ccccn1
InChIInChI=1S/C21H18Cl2N6O4S/c1-13-5-6-14(10-17(13)34(31,32)26-9-7-15-4-2-3-8-24-15)20-28-27-18(33-20)12-29-21(30)19(23)16(22)11-25-29/h2-6,8,10-11,26H,7,9,12H2,1H3
InChIKeyPHAVIGANMKYLLC-UHFFFAOYSA-N
XLogP2.87
TPSA132.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.39
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[5-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-methyl-N-(2-pyridin-2-ylethyl)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-methyl-N-(2-pyridin-2-ylethyl)benzenesulfonamide?
The IUPAC name of 5-[5-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-methyl-N-(2-pyridin-2-ylethyl)benzenesulfonamide (CID 162727559) is 5-[5-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-methyl-N-(2-pyridin-2-ylethyl)benzenesulfonamide.
What is the SMILES notation for 5-[5-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-methyl-N-(2-pyridin-2-ylethyl)benzenesulfonamide?
The canonical SMILES for 5-[5-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-methyl-N-(2-pyridin-2-ylethyl)benzenesulfonamide is Cc1ccc(-c2nnc(Cn3ncc(Cl)c(Cl)c3=O)o2)cc1S(=O)(=O)NCCc1ccccn1.
What is the InChIKey of 5-[5-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-methyl-N-(2-pyridin-2-ylethyl)benzenesulfonamide?
The InChIKey is PHAVIGANMKYLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N6O4S/c1-13-5-6-14(10-17(13)34(31,32)26-9-7-15-4-2-3-8-24-15)20-28-27-18(33-20)12-29-21(30)19(23)16(22)11-25-29/h2-6,8,10-11,26H,7,9,12H2,1H3.
What are the key properties of 5-[5-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-methyl-N-(2-pyridin-2-ylethyl)benzenesulfonamide?
5-[5-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-methyl-N-(2-pyridin-2-ylethyl)benzenesulfonamide has a molecular weight of 521.39 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-methyl-N-(2-pyridin-2-ylethyl)benzenesulfonamide is sourced from PubChem (CID 162727559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).