3-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-N,N,7-trimethyl-3,4-dihydro-1H-isochromene-6-sulfonamide

C17H19Cl2N3O4S — CID 162727858

IUPAC3-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-N,N,7-trimethyl-3,4-dihydro-1H-isochromene-6-sulfonamide
SMILESCc1cc2c(cc1S(=O)(=O)N(C)C)CC(Cn1ncc(Cl)c(Cl)c1=O)OC2
InChIInChI=1S/C17H19Cl2N3O4S/c1-10-4-12-9-26-13(8-22-17(23)16(19)14(18)7-20-22)5-11(12)6-15(10)27(24,25)21(2)3/h4,6-7,13H,5,8-9H2,1-3H3
InChIKeyMIQWLYMVJAPHPD-UHFFFAOYSA-N
MW432.33 g/mol
LogP2.25
Rot. Bonds4

About 3-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-N,N,7-trimethyl-3,4-dihydro-1H-isochromene-6-sulfonamide

3-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-N,N,7-trimethyl-3,4-dihydro-1H-isochromene-6-sulfonamide (PubChem CID 162727858) has the molecular formula C17H19Cl2N3O4S and a molecular weight of 432.33 g/mol. Its IUPAC name is 3-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-N,N,7-trimethyl-3,4-dihydro-1H-isochromene-6-sulfonamide.

Molecular Properties

Compound Name3-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-N,N,7-trimethyl-3,4-dihydro-1H-isochromene-6-sulfonamide
PubChem CID162727858
Molecular FormulaC17H19Cl2N3O4S
Molecular Weight432.33 g/mol
Exact Mass431.05
IUPAC Name3-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-N,N,7-trimethyl-3,4-dihydro-1H-isochromene-6-sulfonamide
SMILESCc1cc2c(cc1S(=O)(=O)N(C)C)CC(Cn1ncc(Cl)c(Cl)c1=O)OC2
InChIInChI=1S/C17H19Cl2N3O4S/c1-10-4-12-9-26-13(8-22-17(23)16(19)14(18)7-20-22)5-11(12)6-15(10)27(24,25)21(2)3/h4,6-7,13H,5,8-9H2,1-3H3
InChIKeyMIQWLYMVJAPHPD-UHFFFAOYSA-N
XLogP2.25
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.33
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-N,N,7-trimethyl-3,4-dihydro-1H-isochromene-6-sulfonamide?
The IUPAC name of 3-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-N,N,7-trimethyl-3,4-dihydro-1H-isochromene-6-sulfonamide (CID 162727858) is 3-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-N,N,7-trimethyl-3,4-dihydro-1H-isochromene-6-sulfonamide.
What is the SMILES notation for 3-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-N,N,7-trimethyl-3,4-dihydro-1H-isochromene-6-sulfonamide?
The canonical SMILES for 3-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-N,N,7-trimethyl-3,4-dihydro-1H-isochromene-6-sulfonamide is Cc1cc2c(cc1S(=O)(=O)N(C)C)CC(Cn1ncc(Cl)c(Cl)c1=O)OC2.
What is the InChIKey of 3-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-N,N,7-trimethyl-3,4-dihydro-1H-isochromene-6-sulfonamide?
The InChIKey is MIQWLYMVJAPHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N3O4S/c1-10-4-12-9-26-13(8-22-17(23)16(19)14(18)7-20-22)5-11(12)6-15(10)27(24,25)21(2)3/h4,6-7,13H,5,8-9H2,1-3H3.
What are the key properties of 3-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-N,N,7-trimethyl-3,4-dihydro-1H-isochromene-6-sulfonamide?
3-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-N,N,7-trimethyl-3,4-dihydro-1H-isochromene-6-sulfonamide has a molecular weight of 432.33 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-N,N,7-trimethyl-3,4-dihydro-1H-isochromene-6-sulfonamide is sourced from PubChem (CID 162727858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).