3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-4-oxopyridazin-1-yl]-N-methylbenzenesulfonamide

C16H18N4O4S — CID 59370003

IUPAC3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-4-oxopyridazin-1-yl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(-n2ccc(=O)c(C(=O)/C=C/N(C)C)n2)c1
InChIInChI=1S/C16H18N4O4S/c1-17-25(23,24)13-6-4-5-12(11-13)20-10-8-15(22)16(18-20)14(21)7-9-19(2)3/h4-11,17H,1-3H3/b9-7+
InChIKeyIGLMXPDQSFNABT-VQHVLOKHSA-N
MW362.41 g/mol
LogP0.40
Rot. Bonds6

About 3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-4-oxopyridazin-1-yl]-N-methylbenzenesulfonamide

3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-4-oxopyridazin-1-yl]-N-methylbenzenesulfonamide (PubChem CID 59370003) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is 3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-4-oxopyridazin-1-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-4-oxopyridazin-1-yl]-N-methylbenzenesulfonamide
PubChem CID59370003
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Name3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-4-oxopyridazin-1-yl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(-n2ccc(=O)c(C(=O)/C=C/N(C)C)n2)c1
InChIInChI=1S/C16H18N4O4S/c1-17-25(23,24)13-6-4-5-12(11-13)20-10-8-15(22)16(18-20)14(21)7-9-19(2)3/h4-11,17H,1-3H3/b9-7+
InChIKeyIGLMXPDQSFNABT-VQHVLOKHSA-N
XLogP0.40
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-4-oxopyridazin-1-yl]-N-methylbenzenesulfonamide?
The IUPAC name of 3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-4-oxopyridazin-1-yl]-N-methylbenzenesulfonamide (CID 59370003) is 3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-4-oxopyridazin-1-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-4-oxopyridazin-1-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-4-oxopyridazin-1-yl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(-n2ccc(=O)c(C(=O)/C=C/N(C)C)n2)c1.
What is the InChIKey of 3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-4-oxopyridazin-1-yl]-N-methylbenzenesulfonamide?
The InChIKey is IGLMXPDQSFNABT-VQHVLOKHSA-N. The full InChI is InChI=1S/C16H18N4O4S/c1-17-25(23,24)13-6-4-5-12(11-13)20-10-8-15(22)16(18-20)14(21)7-9-19(2)3/h4-11,17H,1-3H3/b9-7+.
What are the key properties of 3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-4-oxopyridazin-1-yl]-N-methylbenzenesulfonamide?
3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-4-oxopyridazin-1-yl]-N-methylbenzenesulfonamide has a molecular weight of 362.41 g/mol, XLogP of 0.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-4-oxopyridazin-1-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 59370003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).