N-ethynyl-3,4-dimethoxy-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]benzenesulfonamide

C21H21N3O5S — CID 139842056

IUPACN-ethynyl-3,4-dimethoxy-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]benzenesulfonamide
SMILESC#CN(c1ccc(C2=NNC(=O)CC2C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H21N3O5S/c1-5-24(30(26,27)17-10-11-18(28-3)19(13-17)29-4)16-8-6-15(7-9-16)21-14(2)12-20(25)22-23-21/h1,6-11,13-14H,12H2,2-4H3,(H,22,25)
InChIKeyUQOGYDMAOFPOPL-UHFFFAOYSA-N
MW427.48 g/mol
LogP2.35
Rot. Bonds6

About N-ethynyl-3,4-dimethoxy-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]benzenesulfonamide

N-ethynyl-3,4-dimethoxy-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]benzenesulfonamide (PubChem CID 139842056) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is N-ethynyl-3,4-dimethoxy-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-ethynyl-3,4-dimethoxy-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]benzenesulfonamide
PubChem CID139842056
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC NameN-ethynyl-3,4-dimethoxy-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]benzenesulfonamide
SMILESC#CN(c1ccc(C2=NNC(=O)CC2C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H21N3O5S/c1-5-24(30(26,27)17-10-11-18(28-3)19(13-17)29-4)16-8-6-15(7-9-16)21-14(2)12-20(25)22-23-21/h1,6-11,13-14H,12H2,2-4H3,(H,22,25)
InChIKeyUQOGYDMAOFPOPL-UHFFFAOYSA-N
XLogP2.35
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethynyl-3,4-dimethoxy-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]benzenesulfonamide?
The IUPAC name of N-ethynyl-3,4-dimethoxy-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]benzenesulfonamide (CID 139842056) is N-ethynyl-3,4-dimethoxy-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-ethynyl-3,4-dimethoxy-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]benzenesulfonamide?
The canonical SMILES for N-ethynyl-3,4-dimethoxy-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]benzenesulfonamide is C#CN(c1ccc(C2=NNC(=O)CC2C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of N-ethynyl-3,4-dimethoxy-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]benzenesulfonamide?
The InChIKey is UQOGYDMAOFPOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-5-24(30(26,27)17-10-11-18(28-3)19(13-17)29-4)16-8-6-15(7-9-16)21-14(2)12-20(25)22-23-21/h1,6-11,13-14H,12H2,2-4H3,(H,22,25).
What are the key properties of N-ethynyl-3,4-dimethoxy-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]benzenesulfonamide?
N-ethynyl-3,4-dimethoxy-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]benzenesulfonamide has a molecular weight of 427.48 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethynyl-3,4-dimethoxy-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 139842056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).