2-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C24H22N2O5S — CID 22581828

IUPAC2-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)C1Cc2ccccc2CN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H22N2O5S/c27-24(25-19-10-11-22-23(15-19)31-13-12-30-22)21-14-17-6-4-5-7-18(17)16-26(21)32(28,29)20-8-2-1-3-9-20/h1-11,15,21H,12-14,16H2,(H,25,27)
InChIKeyLKRVBPQEHLVGQT-UHFFFAOYSA-N
MW450.52 g/mol
LogP3.21
Rot. Bonds4

About 2-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 22581828) has the molecular formula C24H22N2O5S and a molecular weight of 450.52 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID22581828
Molecular FormulaC24H22N2O5S
Molecular Weight450.52 g/mol
Exact Mass450.12
IUPAC Name2-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)C1Cc2ccccc2CN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H22N2O5S/c27-24(25-19-10-11-22-23(15-19)31-13-12-30-22)21-14-17-6-4-5-7-18(17)16-26(21)32(28,29)20-8-2-1-3-9-20/h1-11,15,21H,12-14,16H2,(H,25,27)
InChIKeyLKRVBPQEHLVGQT-UHFFFAOYSA-N
XLogP3.21
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-(4-acetylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2604016
(3S)-2-(benzenesulfonyl)-N-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075317
2-(benzenesulfonyl)-N-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53091295
(2S)-1-(benzenesulfonyl)-N-(1,3-benzodioxol-5-yl)piperidine-2-carboxamide
CID 8018672
2-(4-chlorophenyl)sulfonyl-N-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3938805
2-(benzenesulfonyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 23523894
(2R)-1-acetyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindole-2-carboxamide
CID 92710254
(3R)-2-(4-chlorophenyl)sulfonyl-N-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075331
N-(4-acetamidophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 18884730
(3S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2431660
(2S,3aS,7aR)-1-(benzenesulfonyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 124743604
(2S,3aR,7aR)-1-(benzenesulfonyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 124743603

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 22581828) is 2-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is O=C(Nc1ccc2c(c1)OCCO2)C1Cc2ccccc2CN1S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is LKRVBPQEHLVGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5S/c27-24(25-19-10-11-22-23(15-19)31-13-12-30-22)21-14-17-6-4-5-7-18(17)16-26(21)32(28,29)20-8-2-1-3-9-20/h1-11,15,21H,12-14,16H2,(H,25,27).
What are the key properties of 2-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 450.52 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 22581828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).