2-acetyl-N-(3-pyridin-3-ylpropyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide

C19H23N3O3S — CID 110616042

IUPAC2-acetyl-N-(3-pyridin-3-ylpropyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCC(=O)N1CCc2ccc(S(=O)(=O)NCCCc3cccnc3)cc2C1
InChIInChI=1S/C19H23N3O3S/c1-15(23)22-11-8-17-6-7-19(12-18(17)14-22)26(24,25)21-10-3-5-16-4-2-9-20-13-16/h2,4,6-7,9,12-13,21H,3,5,8,10-11,14H2,1H3
InChIKeyLORYGXLDVIVJGO-UHFFFAOYSA-N
MW373.48 g/mol
LogP1.90
Rot. Bonds6

About 2-acetyl-N-(3-pyridin-3-ylpropyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide

2-acetyl-N-(3-pyridin-3-ylpropyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide (PubChem CID 110616042) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is 2-acetyl-N-(3-pyridin-3-ylpropyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

Molecular Properties

Compound Name2-acetyl-N-(3-pyridin-3-ylpropyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
PubChem CID110616042
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Name2-acetyl-N-(3-pyridin-3-ylpropyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCC(=O)N1CCc2ccc(S(=O)(=O)NCCCc3cccnc3)cc2C1
InChIInChI=1S/C19H23N3O3S/c1-15(23)22-11-8-17-6-7-19(12-18(17)14-22)26(24,25)21-10-3-5-16-4-2-9-20-13-16/h2,4,6-7,9,12-13,21H,3,5,8,10-11,14H2,1H3
InChIKeyLORYGXLDVIVJGO-UHFFFAOYSA-N
XLogP1.90
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-acetyl-N-(3-pyridin-3-ylpropyl)-2,3-dihydroindole-5-sulfonamide
CID 110400314
N-(4-pyridin-3-ylbutyl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 110661363
1-acetyl-N-(pyridin-3-ylmethyl)-2,3-dihydroindole-5-sulfonamide
CID 3640433
2-(2,2-dimethylpropanoyl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 70761395
2-(2-methylbutanoyl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 70745751
N-[(5-methylfuran-2-yl)methyl]-2-(pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 70780303
2-acetyl-N-tert-butyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 51984543
2-acetyl-N-(2,6-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110300841
2-[(2S)-2-aminohexanoyl]-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 70786751
4-(cyclopropanecarbonyl)-N-(3-pyridin-3-ylpropyl)benzenesulfonamide
CID 110607148
4-propan-2-yl-N-(3-pyridin-3-ylpropyl)benzenesulfonamide
CID 110400290
1-acetyl-N-(3-phenylpropyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 113098326

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N-(3-pyridin-3-ylpropyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The IUPAC name of 2-acetyl-N-(3-pyridin-3-ylpropyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide (CID 110616042) is 2-acetyl-N-(3-pyridin-3-ylpropyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide.
What is the SMILES notation for 2-acetyl-N-(3-pyridin-3-ylpropyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The canonical SMILES for 2-acetyl-N-(3-pyridin-3-ylpropyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide is CC(=O)N1CCc2ccc(S(=O)(=O)NCCCc3cccnc3)cc2C1.
What is the InChIKey of 2-acetyl-N-(3-pyridin-3-ylpropyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The InChIKey is LORYGXLDVIVJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-15(23)22-11-8-17-6-7-19(12-18(17)14-22)26(24,25)21-10-3-5-16-4-2-9-20-13-16/h2,4,6-7,9,12-13,21H,3,5,8,10-11,14H2,1H3.
What are the key properties of 2-acetyl-N-(3-pyridin-3-ylpropyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
2-acetyl-N-(3-pyridin-3-ylpropyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide has a molecular weight of 373.48 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-N-(3-pyridin-3-ylpropyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 110616042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).