(3R)-2-(2,5-dimethoxyphenyl)sulfonyl-N-(2,4-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C26H28N2O5S — CID 40775805

IUPAC(3R)-2-(2,5-dimethoxyphenyl)sulfonyl-N-(2,4-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1ccc(OC)c(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2ccc(C)cc2C)c1
InChIInChI=1S/C26H28N2O5S/c1-17-9-11-22(18(2)13-17)27-26(29)23-14-19-7-5-6-8-20(19)16-28(23)34(30,31)25-15-21(32-3)10-12-24(25)33-4/h5-13,15,23H,14,16H2,1-4H3,(H,27,29)/t23-/m1/s1
InChIKeyBWZHYOPXVGOSER-HSZRJFAPSA-N
MW480.59 g/mol
LogP4.07
Rot. Bonds6

About (3R)-2-(2,5-dimethoxyphenyl)sulfonyl-N-(2,4-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-2-(2,5-dimethoxyphenyl)sulfonyl-N-(2,4-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 40775805) has the molecular formula C26H28N2O5S and a molecular weight of 480.59 g/mol. Its IUPAC name is (3R)-2-(2,5-dimethoxyphenyl)sulfonyl-N-(2,4-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-2-(2,5-dimethoxyphenyl)sulfonyl-N-(2,4-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID40775805
Molecular FormulaC26H28N2O5S
Molecular Weight480.59 g/mol
Exact Mass480.17
IUPAC Name(3R)-2-(2,5-dimethoxyphenyl)sulfonyl-N-(2,4-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1ccc(OC)c(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2ccc(C)cc2C)c1
InChIInChI=1S/C26H28N2O5S/c1-17-9-11-22(18(2)13-17)27-26(29)23-14-19-7-5-6-8-20(19)16-28(23)34(30,31)25-15-21(32-3)10-12-24(25)33-4/h5-13,15,23H,14,16H2,1-4H3,(H,27,29)/t23-/m1/s1
InChIKeyBWZHYOPXVGOSER-HSZRJFAPSA-N
XLogP4.07
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-2-(2,5-dimethoxyphenyl)sulfonyl-N-(2,4-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

2-(2,5-dimethoxyphenyl)sulfonyl-N-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2970176
(3R)-N-(2,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075354
(3S)-N-(2,4-dimethylphenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 992926
N-(4,5-dimethoxy-2-methylphenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 71904180
2-(2,5-dimethoxyphenyl)sulfonyl-3-methyl-3,4-dihydro-1H-isoquinoline
CID 110750681
N-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53091369
(3S)-N-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 94072267
(3R)-N-(3-chloro-4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2340093
2-(benzenesulfonyl)-N-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53091295
N-hydroxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4229
(3R)-N-hydroxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 10761128
(3S)-N-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 126805652

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(2,5-dimethoxyphenyl)sulfonyl-N-(2,4-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-2-(2,5-dimethoxyphenyl)sulfonyl-N-(2,4-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 40775805) is (3R)-2-(2,5-dimethoxyphenyl)sulfonyl-N-(2,4-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-2-(2,5-dimethoxyphenyl)sulfonyl-N-(2,4-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-2-(2,5-dimethoxyphenyl)sulfonyl-N-(2,4-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is COc1ccc(OC)c(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2ccc(C)cc2C)c1.
What is the InChIKey of (3R)-2-(2,5-dimethoxyphenyl)sulfonyl-N-(2,4-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is BWZHYOPXVGOSER-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H28N2O5S/c1-17-9-11-22(18(2)13-17)27-26(29)23-14-19-7-5-6-8-20(19)16-28(23)34(30,31)25-15-21(32-3)10-12-24(25)33-4/h5-13,15,23H,14,16H2,1-4H3,(H,27,29)/t23-/m1/s1.
What are the key properties of (3R)-2-(2,5-dimethoxyphenyl)sulfonyl-N-(2,4-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-2-(2,5-dimethoxyphenyl)sulfonyl-N-(2,4-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 480.59 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(2,5-dimethoxyphenyl)sulfonyl-N-(2,4-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 40775805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).