N-(1,3-benzodioxol-5-ylmethyl)-4-[3-(4-chlorophenyl)sulfanyl-6-oxopyridazin-1-yl]benzamide

C25H18ClN3O4S — CID 46323742

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-[3-(4-chlorophenyl)sulfanyl-6-oxopyridazin-1-yl]benzamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc(-n2nc(Sc3ccc(Cl)cc3)ccc2=O)cc1
InChIInChI=1S/C25H18ClN3O4S/c26-18-4-8-20(9-5-18)34-23-11-12-24(30)29(28-23)19-6-2-17(3-7-19)25(31)27-14-16-1-10-21-22(13-16)33-15-32-21/h1-13H,14-15H2,(H,27,31)
InChIKeyWEYRFQIRFNUEBF-UHFFFAOYSA-N
MW491.96 g/mol
LogP4.70
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-4-[3-(4-chlorophenyl)sulfanyl-6-oxopyridazin-1-yl]benzamide

N-(1,3-benzodioxol-5-ylmethyl)-4-[3-(4-chlorophenyl)sulfanyl-6-oxopyridazin-1-yl]benzamide (PubChem CID 46323742) has the molecular formula C25H18ClN3O4S and a molecular weight of 491.96 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-[3-(4-chlorophenyl)sulfanyl-6-oxopyridazin-1-yl]benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-[3-(4-chlorophenyl)sulfanyl-6-oxopyridazin-1-yl]benzamide
PubChem CID46323742
Molecular FormulaC25H18ClN3O4S
Molecular Weight491.96 g/mol
Exact Mass491.07
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-[3-(4-chlorophenyl)sulfanyl-6-oxopyridazin-1-yl]benzamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc(-n2nc(Sc3ccc(Cl)cc3)ccc2=O)cc1
InChIInChI=1S/C25H18ClN3O4S/c26-18-4-8-20(9-5-18)34-23-11-12-24(30)29(28-23)19-6-2-17(3-7-19)25(31)27-14-16-1-10-21-22(13-16)33-15-32-21/h1-13H,14-15H2,(H,27,31)
InChIKeyWEYRFQIRFNUEBF-UHFFFAOYSA-N
XLogP4.70
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.96
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3,4-dichlorobenzamide
CID 776037
N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide
CID 171432416
N-(1,3-benzodioxol-5-ylmethyl)-4-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)benzamide
CID 46364384
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
CID 4006341
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 10224224
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-3-(3-methoxyphenyl)pyrazole-5-carboxamide
CID 3958289
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 5021434
N-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-chlorobenzamide
CID 18159580
N-(1,3-benzodioxol-5-ylmethyl)pyridine-4-carboxamide
CID 2089022
3-N,5-N-bis(1,3-benzodioxol-5-ylmethyl)pyridine-3,5-dicarboxamide
CID 69355147
N-(1,3-benzodioxol-5-ylmethyl)-4-(2-oxopiperidin-1-yl)benzamide
CID 18093380
N'-(1,3-benzodioxol-5-ylmethyl)-N-[(4-chlorophenyl)methyl]oxamide
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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-[3-(4-chlorophenyl)sulfanyl-6-oxopyridazin-1-yl]benzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-[3-(4-chlorophenyl)sulfanyl-6-oxopyridazin-1-yl]benzamide (CID 46323742) is N-(1,3-benzodioxol-5-ylmethyl)-4-[3-(4-chlorophenyl)sulfanyl-6-oxopyridazin-1-yl]benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-[3-(4-chlorophenyl)sulfanyl-6-oxopyridazin-1-yl]benzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-[3-(4-chlorophenyl)sulfanyl-6-oxopyridazin-1-yl]benzamide is O=C(NCc1ccc2c(c1)OCO2)c1ccc(-n2nc(Sc3ccc(Cl)cc3)ccc2=O)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-[3-(4-chlorophenyl)sulfanyl-6-oxopyridazin-1-yl]benzamide?
The InChIKey is WEYRFQIRFNUEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN3O4S/c26-18-4-8-20(9-5-18)34-23-11-12-24(30)29(28-23)19-6-2-17(3-7-19)25(31)27-14-16-1-10-21-22(13-16)33-15-32-21/h1-13H,14-15H2,(H,27,31).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-[3-(4-chlorophenyl)sulfanyl-6-oxopyridazin-1-yl]benzamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-[3-(4-chlorophenyl)sulfanyl-6-oxopyridazin-1-yl]benzamide has a molecular weight of 491.96 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-[3-(4-chlorophenyl)sulfanyl-6-oxopyridazin-1-yl]benzamide is sourced from PubChem (CID 46323742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).