(3S)-N-(4-acetylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C26H24N2O6S — CID 2604016

IUPAC(3S)-N-(4-acetylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)c1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C26H24N2O6S/c1-17(29)18-6-8-21(9-7-18)27-26(30)23-14-19-4-2-3-5-20(19)16-28(23)35(31,32)22-10-11-24-25(15-22)34-13-12-33-24/h2-11,15,23H,12-14,16H2,1H3,(H,27,30)/t23-/m0/s1
InChIKeyHSNAMHZWNGLEDO-QHCPKHFHSA-N
MW492.55 g/mol
LogP3.41
Rot. Bonds5

About (3S)-N-(4-acetylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-N-(4-acetylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 2604016) has the molecular formula C26H24N2O6S and a molecular weight of 492.55 g/mol. Its IUPAC name is (3S)-N-(4-acetylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-acetylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID2604016
Molecular FormulaC26H24N2O6S
Molecular Weight492.55 g/mol
Exact Mass492.14
IUPAC Name(3S)-N-(4-acetylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)c1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C26H24N2O6S/c1-17(29)18-6-8-21(9-7-18)27-26(30)23-14-19-4-2-3-5-20(19)16-28(23)35(31,32)22-10-11-24-25(15-22)34-13-12-33-24/h2-11,15,23H,12-14,16H2,1H3,(H,27,30)/t23-/m0/s1
InChIKeyHSNAMHZWNGLEDO-QHCPKHFHSA-N
XLogP3.41
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 22581828
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
N-(3-acetylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 4839984
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-phenylazetidine-2-carboxamide
CID 86776166
N-[4-(diethylamino)phenyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4649048
(3R)-2-(3-acetylphenyl)sulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 30599319
N-(4-bromophenyl)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 5195264
2-(4-chlorophenyl)sulfonyl-N-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3938805
N-(3-acetylphenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 22427746
(2R)-1-acetyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindole-2-carboxamide
CID 92710254
N-(3-acetamidophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 24619600

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-acetylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-(4-acetylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 2604016) is (3S)-N-(4-acetylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-(4-acetylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-(4-acetylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(=O)c1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of (3S)-N-(4-acetylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is HSNAMHZWNGLEDO-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H24N2O6S/c1-17(29)18-6-8-21(9-7-18)27-26(30)23-14-19-4-2-3-5-20(19)16-28(23)35(31,32)22-10-11-24-25(15-22)34-13-12-33-24/h2-11,15,23H,12-14,16H2,1H3,(H,27,30)/t23-/m0/s1.
What are the key properties of (3S)-N-(4-acetylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-N-(4-acetylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 492.55 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-acetylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 2604016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).