1-butyl-N-[1-(4-methylsulfonylphenyl)ethyl]-6-oxopyridazine-3-carboxamide

C18H23N3O4S — CID 45352221

IUPAC1-butyl-N-[1-(4-methylsulfonylphenyl)ethyl]-6-oxopyridazine-3-carboxamide
SMILESCCCCn1nc(C(=O)NC(C)c2ccc(S(C)(=O)=O)cc2)ccc1=O
InChIInChI=1S/C18H23N3O4S/c1-4-5-12-21-17(22)11-10-16(20-21)18(23)19-13(2)14-6-8-15(9-7-14)26(3,24)25/h6-11,13H,4-5,12H2,1-3H3,(H,19,23)
InChIKeyALOWBIPTFMAFSX-UHFFFAOYSA-N
MW377.47 g/mol
LogP1.94
Rot. Bonds7

About 1-butyl-N-[1-(4-methylsulfonylphenyl)ethyl]-6-oxopyridazine-3-carboxamide

1-butyl-N-[1-(4-methylsulfonylphenyl)ethyl]-6-oxopyridazine-3-carboxamide (PubChem CID 45352221) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is 1-butyl-N-[1-(4-methylsulfonylphenyl)ethyl]-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name1-butyl-N-[1-(4-methylsulfonylphenyl)ethyl]-6-oxopyridazine-3-carboxamide
PubChem CID45352221
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Name1-butyl-N-[1-(4-methylsulfonylphenyl)ethyl]-6-oxopyridazine-3-carboxamide
SMILESCCCCn1nc(C(=O)NC(C)c2ccc(S(C)(=O)=O)cc2)ccc1=O
InChIInChI=1S/C18H23N3O4S/c1-4-5-12-21-17(22)11-10-16(20-21)18(23)19-13(2)14-6-8-15(9-7-14)26(3,24)25/h6-11,13H,4-5,12H2,1-3H3,(H,19,23)
InChIKeyALOWBIPTFMAFSX-UHFFFAOYSA-N
XLogP1.94
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-[1-(4-methylsulfonylphenyl)ethyl]-6-oxopyridazine-3-carboxamide?
The IUPAC name of 1-butyl-N-[1-(4-methylsulfonylphenyl)ethyl]-6-oxopyridazine-3-carboxamide (CID 45352221) is 1-butyl-N-[1-(4-methylsulfonylphenyl)ethyl]-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for 1-butyl-N-[1-(4-methylsulfonylphenyl)ethyl]-6-oxopyridazine-3-carboxamide?
The canonical SMILES for 1-butyl-N-[1-(4-methylsulfonylphenyl)ethyl]-6-oxopyridazine-3-carboxamide is CCCCn1nc(C(=O)NC(C)c2ccc(S(C)(=O)=O)cc2)ccc1=O.
What is the InChIKey of 1-butyl-N-[1-(4-methylsulfonylphenyl)ethyl]-6-oxopyridazine-3-carboxamide?
The InChIKey is ALOWBIPTFMAFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-4-5-12-21-17(22)11-10-16(20-21)18(23)19-13(2)14-6-8-15(9-7-14)26(3,24)25/h6-11,13H,4-5,12H2,1-3H3,(H,19,23).
What are the key properties of 1-butyl-N-[1-(4-methylsulfonylphenyl)ethyl]-6-oxopyridazine-3-carboxamide?
1-butyl-N-[1-(4-methylsulfonylphenyl)ethyl]-6-oxopyridazine-3-carboxamide has a molecular weight of 377.47 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-[1-(4-methylsulfonylphenyl)ethyl]-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 45352221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).