1-acetyl-N-(2-aminooxyethyl)-3,4-dihydro-2H-quinoline-6-sulfonamide

C13H19N3O4S — CID 39453809

IUPAC1-acetyl-N-(2-aminooxyethyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
SMILESCC(=O)N1CCCc2cc(S(=O)(=O)NCCON)ccc21
InChIInChI=1S/C13H19N3O4S/c1-10(17)16-7-2-3-11-9-12(4-5-13(11)16)21(18,19)15-6-8-20-14/h4-5,9,15H,2-3,6-8,14H2,1H3
InChIKeySYJDRGMPYGRJCI-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.15
Rot. Bonds5

About 1-acetyl-N-(2-aminooxyethyl)-3,4-dihydro-2H-quinoline-6-sulfonamide

1-acetyl-N-(2-aminooxyethyl)-3,4-dihydro-2H-quinoline-6-sulfonamide (PubChem CID 39453809) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 1-acetyl-N-(2-aminooxyethyl)-3,4-dihydro-2H-quinoline-6-sulfonamide.

Molecular Properties

Compound Name1-acetyl-N-(2-aminooxyethyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
PubChem CID39453809
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name1-acetyl-N-(2-aminooxyethyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
SMILESCC(=O)N1CCCc2cc(S(=O)(=O)NCCON)ccc21
InChIInChI=1S/C13H19N3O4S/c1-10(17)16-7-2-3-11-9-12(4-5-13(11)16)21(18,19)15-6-8-20-14/h4-5,9,15H,2-3,6-8,14H2,1H3
InChIKeySYJDRGMPYGRJCI-UHFFFAOYSA-N
XLogP0.15
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-acetyl-N-(2-methylprop-2-enyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 114616615
1-acetyl-N-(2-morpholin-4-ylethyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 113098078
1-acetyl-N-[(2R)-2-hydroxypropyl]-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 39452518
1-acetyl-N-(3-phenylpropyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 113098326
N-[2-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonylamino]ethyl]benzamide
CID 55542089
1-(6-ethylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 117031946
1-acetyl-N-[(4-methylphenyl)methyl]-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 3236116
2-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonylamino]-N-tert-butylacetamide
CID 112994953
1-acetyl-N-[2-(3,5-dimethylphenoxy)ethyl]-2,3-dihydroindole-5-sulfonamide
CID 30365992
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
2-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonylamino]-N-butylacetamide
CID 112990706

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-(2-aminooxyethyl)-3,4-dihydro-2H-quinoline-6-sulfonamide?
The IUPAC name of 1-acetyl-N-(2-aminooxyethyl)-3,4-dihydro-2H-quinoline-6-sulfonamide (CID 39453809) is 1-acetyl-N-(2-aminooxyethyl)-3,4-dihydro-2H-quinoline-6-sulfonamide.
What is the SMILES notation for 1-acetyl-N-(2-aminooxyethyl)-3,4-dihydro-2H-quinoline-6-sulfonamide?
The canonical SMILES for 1-acetyl-N-(2-aminooxyethyl)-3,4-dihydro-2H-quinoline-6-sulfonamide is CC(=O)N1CCCc2cc(S(=O)(=O)NCCON)ccc21.
What is the InChIKey of 1-acetyl-N-(2-aminooxyethyl)-3,4-dihydro-2H-quinoline-6-sulfonamide?
The InChIKey is SYJDRGMPYGRJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-10(17)16-7-2-3-11-9-12(4-5-13(11)16)21(18,19)15-6-8-20-14/h4-5,9,15H,2-3,6-8,14H2,1H3.
What are the key properties of 1-acetyl-N-(2-aminooxyethyl)-3,4-dihydro-2H-quinoline-6-sulfonamide?
1-acetyl-N-(2-aminooxyethyl)-3,4-dihydro-2H-quinoline-6-sulfonamide has a molecular weight of 313.38 g/mol, XLogP of 0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-(2-aminooxyethyl)-3,4-dihydro-2H-quinoline-6-sulfonamide is sourced from PubChem (CID 39453809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).