3-chloro-4-(2-methyl-1-oxo-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-yl)-N-(2-methyloxolan-3-yl)benzenesulfonamide

C19H23ClN4O4S — CID 167857330

IUPAC3-chloro-4-(2-methyl-1-oxo-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-yl)-N-(2-methyloxolan-3-yl)benzenesulfonamide
SMILESCC1OCCC1NS(=O)(=O)c1ccc(N2CCc3c(cnn(C)c3=O)C2)c(Cl)c1
InChIInChI=1S/C19H23ClN4O4S/c1-12-17(6-8-28-12)22-29(26,27)14-3-4-18(16(20)9-14)24-7-5-15-13(11-24)10-21-23(2)19(15)25/h3-4,9-10,12,17,22H,5-8,11H2,1-2H3
InChIKeyCSPKRRKXWOITTC-UHFFFAOYSA-N
MW438.94 g/mol
LogP1.45
Rot. Bonds4

About 3-chloro-4-(2-methyl-1-oxo-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-yl)-N-(2-methyloxolan-3-yl)benzenesulfonamide

3-chloro-4-(2-methyl-1-oxo-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-yl)-N-(2-methyloxolan-3-yl)benzenesulfonamide (PubChem CID 167857330) has the molecular formula C19H23ClN4O4S and a molecular weight of 438.94 g/mol. Its IUPAC name is 3-chloro-4-(2-methyl-1-oxo-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-yl)-N-(2-methyloxolan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-(2-methyl-1-oxo-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-yl)-N-(2-methyloxolan-3-yl)benzenesulfonamide
PubChem CID167857330
Molecular FormulaC19H23ClN4O4S
Molecular Weight438.94 g/mol
Exact Mass438.11
IUPAC Name3-chloro-4-(2-methyl-1-oxo-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-yl)-N-(2-methyloxolan-3-yl)benzenesulfonamide
SMILESCC1OCCC1NS(=O)(=O)c1ccc(N2CCc3c(cnn(C)c3=O)C2)c(Cl)c1
InChIInChI=1S/C19H23ClN4O4S/c1-12-17(6-8-28-12)22-29(26,27)14-3-4-18(16(20)9-14)24-7-5-15-13(11-24)10-21-23(2)19(15)25/h3-4,9-10,12,17,22H,5-8,11H2,1-2H3
InChIKeyCSPKRRKXWOITTC-UHFFFAOYSA-N
XLogP1.45
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.94
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2-methyl-1-oxo-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-yl)-N-(2-methyloxolan-3-yl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-(2-methyl-1-oxo-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-yl)-N-(2-methyloxolan-3-yl)benzenesulfonamide (CID 167857330) is 3-chloro-4-(2-methyl-1-oxo-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-yl)-N-(2-methyloxolan-3-yl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-(2-methyl-1-oxo-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-yl)-N-(2-methyloxolan-3-yl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-(2-methyl-1-oxo-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-yl)-N-(2-methyloxolan-3-yl)benzenesulfonamide is CC1OCCC1NS(=O)(=O)c1ccc(N2CCc3c(cnn(C)c3=O)C2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(2-methyl-1-oxo-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-yl)-N-(2-methyloxolan-3-yl)benzenesulfonamide?
The InChIKey is CSPKRRKXWOITTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O4S/c1-12-17(6-8-28-12)22-29(26,27)14-3-4-18(16(20)9-14)24-7-5-15-13(11-24)10-21-23(2)19(15)25/h3-4,9-10,12,17,22H,5-8,11H2,1-2H3.
What are the key properties of 3-chloro-4-(2-methyl-1-oxo-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-yl)-N-(2-methyloxolan-3-yl)benzenesulfonamide?
3-chloro-4-(2-methyl-1-oxo-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-yl)-N-(2-methyloxolan-3-yl)benzenesulfonamide has a molecular weight of 438.94 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-methyl-1-oxo-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-yl)-N-(2-methyloxolan-3-yl)benzenesulfonamide is sourced from PubChem (CID 167857330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).