(3R)-2-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C24H24N2O3S — CID 95075316

IUPAC(3R)-2-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1cccc(NC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccccc2)c1C
InChIInChI=1S/C24H24N2O3S/c1-17-9-8-14-22(18(17)2)25-24(27)23-15-19-10-6-7-11-20(19)16-26(23)30(28,29)21-12-4-3-5-13-21/h3-14,23H,15-16H2,1-2H3,(H,25,27)/t23-/m1/s1
InChIKeyZZZDZBVPLXNWIK-HSZRJFAPSA-N
MW420.53 g/mol
LogP4.06
Rot. Bonds4

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

(3R)-2-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 95075316) has the molecular formula C24H24N2O3S and a molecular weight of 420.53 g/mol. Its IUPAC name is (3R)-2-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-2-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID95075316
Molecular FormulaC24H24N2O3S
Molecular Weight420.53 g/mol
Exact Mass420.15
IUPAC Name(3R)-2-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1cccc(NC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccccc2)c1C
InChIInChI=1S/C24H24N2O3S/c1-17-9-8-14-22(18(17)2)25-24(27)23-15-19-10-6-7-11-20(19)16-26(23)30(28,29)21-12-4-3-5-13-21/h3-14,23H,15-16H2,1-2H3,(H,25,27)/t23-/m1/s1
InChIKeyZZZDZBVPLXNWIK-HSZRJFAPSA-N
XLogP4.06
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-fluorophenyl)sulfonyl-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53091362
1-(benzenesulfonyl)-N-(2,3-dimethylphenyl)pyrrolidine-2-carboxamide
CID 43926596
2-(4-methylphenyl)sulfonyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53091355
(3S)-2-(benzenesulfonyl)-N-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075317
2-(benzenesulfonyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 23523894
(3S)-2-(4-methylphenyl)sulfonyl-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075334
(3S)-N-(2,4-dimethylphenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 992926
2-(benzenesulfonyl)-N-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53091295
(3S)-2-(4-fluorophenyl)sulfonyl-N-naphthalen-1-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 1129371
N-(4-acetamidophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 18884730
(3S)-N-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 126805652
2-(4-chlorophenyl)sulfonyl-N-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3938805

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-2-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 95075316) is (3R)-2-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-2-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-2-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1cccc(NC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccccc2)c1C.
What is the InChIKey of (3R)-2-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is ZZZDZBVPLXNWIK-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H24N2O3S/c1-17-9-8-14-22(18(17)2)25-24(27)23-15-19-10-6-7-11-20(19)16-26(23)30(28,29)21-12-4-3-5-13-21/h3-14,23H,15-16H2,1-2H3,(H,25,27)/t23-/m1/s1.
What are the key properties of (3R)-2-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-2-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 420.53 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 95075316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).