1-acetyl-N-[6-(prop-2-enylamino)pyridazin-3-yl]-3,4-dihydro-2H-quinoline-6-sulfonamide

C18H21N5O3S — CID 113038296

IUPAC1-acetyl-N-[6-(prop-2-enylamino)pyridazin-3-yl]-3,4-dihydro-2H-quinoline-6-sulfonamide
SMILESC=CCNc1ccc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)nn1
InChIInChI=1S/C18H21N5O3S/c1-3-10-19-17-8-9-18(21-20-17)22-27(25,26)15-6-7-16-14(12-15)5-4-11-23(16)13(2)24/h3,6-9,12H,1,4-5,10-11H2,2H3,(H,19,20)(H,21,22)
InChIKeyWRVSTFCQZXMIFW-UHFFFAOYSA-N
MW387.47 g/mol
LogP2.17
Rot. Bonds6

About 1-acetyl-N-[6-(prop-2-enylamino)pyridazin-3-yl]-3,4-dihydro-2H-quinoline-6-sulfonamide

1-acetyl-N-[6-(prop-2-enylamino)pyridazin-3-yl]-3,4-dihydro-2H-quinoline-6-sulfonamide (PubChem CID 113038296) has the molecular formula C18H21N5O3S and a molecular weight of 387.47 g/mol. Its IUPAC name is 1-acetyl-N-[6-(prop-2-enylamino)pyridazin-3-yl]-3,4-dihydro-2H-quinoline-6-sulfonamide.

Molecular Properties

Compound Name1-acetyl-N-[6-(prop-2-enylamino)pyridazin-3-yl]-3,4-dihydro-2H-quinoline-6-sulfonamide
PubChem CID113038296
Molecular FormulaC18H21N5O3S
Molecular Weight387.47 g/mol
Exact Mass387.14
IUPAC Name1-acetyl-N-[6-(prop-2-enylamino)pyridazin-3-yl]-3,4-dihydro-2H-quinoline-6-sulfonamide
SMILESC=CCNc1ccc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)nn1
InChIInChI=1S/C18H21N5O3S/c1-3-10-19-17-8-9-18(21-20-17)22-27(25,26)15-6-7-16-14(12-15)5-4-11-23(16)13(2)24/h3,6-9,12H,1,4-5,10-11H2,2H3,(H,19,20)(H,21,22)
InChIKeyWRVSTFCQZXMIFW-UHFFFAOYSA-N
XLogP2.17
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-acetyl-N-[6-(prop-2-enylamino)pyridazin-3-yl]-3,4-dihydro-2H-quinoline-6-sulfonamide with MolForge

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Related Compounds

1-acetyl-N-[6-(prop-2-enylamino)pyridazin-3-yl]-2,3-dihydroindole-5-sulfonamide
CID 113038294
1-acetyl-N-(2-methylprop-2-enyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 114616615
1-acetyl-N-pyrimidin-5-yl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 154861806
1-acetyl-N-(3,5-dimethylphenyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 3453923
2-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonylamino]-N-tert-butylacetamide
CID 112994953
1-acetyl-N-(1-tert-butylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 86858460
1-acetyl-N-butan-2-yl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 60681169
sodium 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate
CID 112704982
1-(6-ethylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 117031946
1-acetyl-N-[(2R)-2-hydroxypropyl]-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 39452518
1-acetyl-N-cyclopentyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 3388851
1-acetyl-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 100621779

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[6-(prop-2-enylamino)pyridazin-3-yl]-3,4-dihydro-2H-quinoline-6-sulfonamide?
The IUPAC name of 1-acetyl-N-[6-(prop-2-enylamino)pyridazin-3-yl]-3,4-dihydro-2H-quinoline-6-sulfonamide (CID 113038296) is 1-acetyl-N-[6-(prop-2-enylamino)pyridazin-3-yl]-3,4-dihydro-2H-quinoline-6-sulfonamide.
What is the SMILES notation for 1-acetyl-N-[6-(prop-2-enylamino)pyridazin-3-yl]-3,4-dihydro-2H-quinoline-6-sulfonamide?
The canonical SMILES for 1-acetyl-N-[6-(prop-2-enylamino)pyridazin-3-yl]-3,4-dihydro-2H-quinoline-6-sulfonamide is C=CCNc1ccc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)nn1.
What is the InChIKey of 1-acetyl-N-[6-(prop-2-enylamino)pyridazin-3-yl]-3,4-dihydro-2H-quinoline-6-sulfonamide?
The InChIKey is WRVSTFCQZXMIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3S/c1-3-10-19-17-8-9-18(21-20-17)22-27(25,26)15-6-7-16-14(12-15)5-4-11-23(16)13(2)24/h3,6-9,12H,1,4-5,10-11H2,2H3,(H,19,20)(H,21,22).
What are the key properties of 1-acetyl-N-[6-(prop-2-enylamino)pyridazin-3-yl]-3,4-dihydro-2H-quinoline-6-sulfonamide?
1-acetyl-N-[6-(prop-2-enylamino)pyridazin-3-yl]-3,4-dihydro-2H-quinoline-6-sulfonamide has a molecular weight of 387.47 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[6-(prop-2-enylamino)pyridazin-3-yl]-3,4-dihydro-2H-quinoline-6-sulfonamide is sourced from PubChem (CID 113038296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).