N-(4,5-dimethoxy-2-methylphenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C20H24N2O5S — CID 71904180

IUPACN-(4,5-dimethoxy-2-methylphenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1cc(C)c(NC(=O)C2Cc3ccccc3CN2S(C)(=O)=O)cc1OC
InChIInChI=1S/C20H24N2O5S/c1-13-9-18(26-2)19(27-3)11-16(13)21-20(23)17-10-14-7-5-6-8-15(14)12-22(17)28(4,24)25/h5-9,11,17H,10,12H2,1-4H3,(H,21,23)
InChIKeyMNBKXQDIAOHUGS-UHFFFAOYSA-N
MW404.49 g/mol
LogP2.34
Rot. Bonds5

About N-(4,5-dimethoxy-2-methylphenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

N-(4,5-dimethoxy-2-methylphenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 71904180) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is N-(4,5-dimethoxy-2-methylphenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(4,5-dimethoxy-2-methylphenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID71904180
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC NameN-(4,5-dimethoxy-2-methylphenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1cc(C)c(NC(=O)C2Cc3ccccc3CN2S(C)(=O)=O)cc1OC
InChIInChI=1S/C20H24N2O5S/c1-13-9-18(26-2)19(27-3)11-16(13)21-20(23)17-10-14-7-5-6-8-15(14)12-22(17)28(4,24)25/h5-9,11,17H,10,12H2,1-4H3,(H,21,23)
InChIKeyMNBKXQDIAOHUGS-UHFFFAOYSA-N
XLogP2.34
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-2-(2,5-dimethoxyphenyl)sulfonyl-N-(2,4-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 40775805
(3R)-N-(2,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075354
N-[4-(4-methylphenoxy)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 42908475
(3S)-N-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 94072267
N-(3-acetylphenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 22427746
(3S)-2-methylsulfonyl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 11901583
(3S)-N-[(4-methoxyphenyl)methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 7399275
N-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53091369
2-(2,5-dimethoxyphenyl)sulfonyl-N-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2970176
N-(4-bromophenyl)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 5195264
(3R)-2-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075316
2-(benzenesulfonyl)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4854384

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethoxy-2-methylphenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-(4,5-dimethoxy-2-methylphenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 71904180) is N-(4,5-dimethoxy-2-methylphenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-(4,5-dimethoxy-2-methylphenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-(4,5-dimethoxy-2-methylphenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is COc1cc(C)c(NC(=O)C2Cc3ccccc3CN2S(C)(=O)=O)cc1OC.
What is the InChIKey of N-(4,5-dimethoxy-2-methylphenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is MNBKXQDIAOHUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-13-9-18(26-2)19(27-3)11-16(13)21-20(23)17-10-14-7-5-6-8-15(14)12-22(17)28(4,24)25/h5-9,11,17H,10,12H2,1-4H3,(H,21,23).
What are the key properties of N-(4,5-dimethoxy-2-methylphenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
N-(4,5-dimethoxy-2-methylphenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 404.49 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethoxy-2-methylphenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 71904180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).