2-[2-[[4-[(5-chloro-6-oxo-2-propan-2-yl-1,5-dihydropyridazin-4-yl)oxymethyl]phenyl]methoxy]ethyl]-3-methylbenzenesulfonic acid

C24H29ClN2O6S — CID 90038568

IUPAC2-[2-[[4-[(5-chloro-6-oxo-2-propan-2-yl-1,5-dihydropyridazin-4-yl)oxymethyl]phenyl]methoxy]ethyl]-3-methylbenzenesulfonic acid
SMILESCc1cccc(S(=O)(=O)O)c1CCOCc1ccc(COC2=CN(C(C)C)NC(=O)C2Cl)cc1
InChIInChI=1S/C24H29ClN2O6S/c1-16(2)27-13-21(23(25)24(28)26-27)33-15-19-9-7-18(8-10-19)14-32-12-11-20-17(3)5-4-6-22(20)34(29,30)31/h4-10,13,16,23H,11-12,14-15H2,1-3H3,(H,26,28)(H,29,30,31)
InChIKeyHMEBUOCWTJBUSG-UHFFFAOYSA-N
MW509.02 g/mol
LogP3.72
Rot. Bonds10

About 2-[2-[[4-[(5-chloro-6-oxo-2-propan-2-yl-1,5-dihydropyridazin-4-yl)oxymethyl]phenyl]methoxy]ethyl]-3-methylbenzenesulfonic acid

2-[2-[[4-[(5-chloro-6-oxo-2-propan-2-yl-1,5-dihydropyridazin-4-yl)oxymethyl]phenyl]methoxy]ethyl]-3-methylbenzenesulfonic acid (PubChem CID 90038568) has the molecular formula C24H29ClN2O6S and a molecular weight of 509.02 g/mol. Its IUPAC name is 2-[2-[[4-[(5-chloro-6-oxo-2-propan-2-yl-1,5-dihydropyridazin-4-yl)oxymethyl]phenyl]methoxy]ethyl]-3-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[2-[[4-[(5-chloro-6-oxo-2-propan-2-yl-1,5-dihydropyridazin-4-yl)oxymethyl]phenyl]methoxy]ethyl]-3-methylbenzenesulfonic acid
PubChem CID90038568
Molecular FormulaC24H29ClN2O6S
Molecular Weight509.02 g/mol
Exact Mass508.14
IUPAC Name2-[2-[[4-[(5-chloro-6-oxo-2-propan-2-yl-1,5-dihydropyridazin-4-yl)oxymethyl]phenyl]methoxy]ethyl]-3-methylbenzenesulfonic acid
SMILESCc1cccc(S(=O)(=O)O)c1CCOCc1ccc(COC2=CN(C(C)C)NC(=O)C2Cl)cc1
InChIInChI=1S/C24H29ClN2O6S/c1-16(2)27-13-21(23(25)24(28)26-27)33-15-19-9-7-18(8-10-19)14-32-12-11-20-17(3)5-4-6-22(20)34(29,30)31/h4-10,13,16,23H,11-12,14-15H2,1-3H3,(H,26,28)(H,29,30,31)
InChIKeyHMEBUOCWTJBUSG-UHFFFAOYSA-N
XLogP3.72
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.02
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[2-[[4-[(5-chloro-6-oxo-2-propan-2-yl-1,5-dihydropyridazin-4-yl)oxymethyl]phenyl]methoxy]ethyl]-3-methylbenzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[(5-chloro-6-oxo-2-propan-2-yl-1,5-dihydropyridazin-4-yl)oxymethyl]phenyl]methoxy]ethyl]-3-methylbenzenesulfonic acid?
The IUPAC name of 2-[2-[[4-[(5-chloro-6-oxo-2-propan-2-yl-1,5-dihydropyridazin-4-yl)oxymethyl]phenyl]methoxy]ethyl]-3-methylbenzenesulfonic acid (CID 90038568) is 2-[2-[[4-[(5-chloro-6-oxo-2-propan-2-yl-1,5-dihydropyridazin-4-yl)oxymethyl]phenyl]methoxy]ethyl]-3-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[2-[[4-[(5-chloro-6-oxo-2-propan-2-yl-1,5-dihydropyridazin-4-yl)oxymethyl]phenyl]methoxy]ethyl]-3-methylbenzenesulfonic acid?
The canonical SMILES for 2-[2-[[4-[(5-chloro-6-oxo-2-propan-2-yl-1,5-dihydropyridazin-4-yl)oxymethyl]phenyl]methoxy]ethyl]-3-methylbenzenesulfonic acid is Cc1cccc(S(=O)(=O)O)c1CCOCc1ccc(COC2=CN(C(C)C)NC(=O)C2Cl)cc1.
What is the InChIKey of 2-[2-[[4-[(5-chloro-6-oxo-2-propan-2-yl-1,5-dihydropyridazin-4-yl)oxymethyl]phenyl]methoxy]ethyl]-3-methylbenzenesulfonic acid?
The InChIKey is HMEBUOCWTJBUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O6S/c1-16(2)27-13-21(23(25)24(28)26-27)33-15-19-9-7-18(8-10-19)14-32-12-11-20-17(3)5-4-6-22(20)34(29,30)31/h4-10,13,16,23H,11-12,14-15H2,1-3H3,(H,26,28)(H,29,30,31).
What are the key properties of 2-[2-[[4-[(5-chloro-6-oxo-2-propan-2-yl-1,5-dihydropyridazin-4-yl)oxymethyl]phenyl]methoxy]ethyl]-3-methylbenzenesulfonic acid?
2-[2-[[4-[(5-chloro-6-oxo-2-propan-2-yl-1,5-dihydropyridazin-4-yl)oxymethyl]phenyl]methoxy]ethyl]-3-methylbenzenesulfonic acid has a molecular weight of 509.02 g/mol, XLogP of 3.72, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[(5-chloro-6-oxo-2-propan-2-yl-1,5-dihydropyridazin-4-yl)oxymethyl]phenyl]methoxy]ethyl]-3-methylbenzenesulfonic acid is sourced from PubChem (CID 90038568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).