N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-4-(4,5-dichloro-6-oxopyridazin-1-yl)benzenesulfonamide

C19H15Cl2N3O3S — CID 99812285

IUPACN-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-4-(4,5-dichloro-6-oxopyridazin-1-yl)benzenesulfonamide
SMILESO=c1c(Cl)c(Cl)cnn1-c1ccc(S(=O)(=O)NC[C@@H]2Cc3ccccc32)cc1
InChIInChI=1S/C19H15Cl2N3O3S/c20-17-11-22-24(19(25)18(17)21)14-5-7-15(8-6-14)28(26,27)23-10-13-9-12-3-1-2-4-16(12)13/h1-8,11,13,23H,9-10H2/t13-/m0/s1
InChIKeyONFHXJHNZLDMJY-ZDUSSCGKSA-N
MW436.32 g/mol
LogP3.16
Rot. Bonds5

About N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-4-(4,5-dichloro-6-oxopyridazin-1-yl)benzenesulfonamide

N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-4-(4,5-dichloro-6-oxopyridazin-1-yl)benzenesulfonamide (PubChem CID 99812285) has the molecular formula C19H15Cl2N3O3S and a molecular weight of 436.32 g/mol. Its IUPAC name is N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-4-(4,5-dichloro-6-oxopyridazin-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-4-(4,5-dichloro-6-oxopyridazin-1-yl)benzenesulfonamide
PubChem CID99812285
Molecular FormulaC19H15Cl2N3O3S
Molecular Weight436.32 g/mol
Exact Mass435.02
IUPAC NameN-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-4-(4,5-dichloro-6-oxopyridazin-1-yl)benzenesulfonamide
SMILESO=c1c(Cl)c(Cl)cnn1-c1ccc(S(=O)(=O)NC[C@@H]2Cc3ccccc32)cc1
InChIInChI=1S/C19H15Cl2N3O3S/c20-17-11-22-24(19(25)18(17)21)14-5-7-15(8-6-14)28(26,27)23-10-13-9-12-3-1-2-4-16(12)13/h1-8,11,13,23H,9-10H2/t13-/m0/s1
InChIKeyONFHXJHNZLDMJY-ZDUSSCGKSA-N
XLogP3.16
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.32
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-4-(4,5-dichloro-6-oxopyridazin-1-yl)benzenesulfonamide?
The IUPAC name of N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-4-(4,5-dichloro-6-oxopyridazin-1-yl)benzenesulfonamide (CID 99812285) is N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-4-(4,5-dichloro-6-oxopyridazin-1-yl)benzenesulfonamide.
What is the SMILES notation for N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-4-(4,5-dichloro-6-oxopyridazin-1-yl)benzenesulfonamide?
The canonical SMILES for N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-4-(4,5-dichloro-6-oxopyridazin-1-yl)benzenesulfonamide is O=c1c(Cl)c(Cl)cnn1-c1ccc(S(=O)(=O)NC[C@@H]2Cc3ccccc32)cc1.
What is the InChIKey of N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-4-(4,5-dichloro-6-oxopyridazin-1-yl)benzenesulfonamide?
The InChIKey is ONFHXJHNZLDMJY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H15Cl2N3O3S/c20-17-11-22-24(19(25)18(17)21)14-5-7-15(8-6-14)28(26,27)23-10-13-9-12-3-1-2-4-16(12)13/h1-8,11,13,23H,9-10H2/t13-/m0/s1.
What are the key properties of N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-4-(4,5-dichloro-6-oxopyridazin-1-yl)benzenesulfonamide?
N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-4-(4,5-dichloro-6-oxopyridazin-1-yl)benzenesulfonamide has a molecular weight of 436.32 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-4-(4,5-dichloro-6-oxopyridazin-1-yl)benzenesulfonamide is sourced from PubChem (CID 99812285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).