N-(4-cyanophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C27H27N3O3S — CID 4037066

IUPACN-(4-cyanophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc2ccc(C#N)cc2)c1C
InChIInChI=1S/C27H27N3O3S/c1-17-13-18(2)20(4)26(19(17)3)34(32,33)30-16-23-8-6-5-7-22(23)14-25(30)27(31)29-24-11-9-21(15-28)10-12-24/h5-13,25H,14,16H2,1-4H3,(H,29,31)
InChIKeyQTVSORWLXUCWKF-UHFFFAOYSA-N
MW473.60 g/mol
LogP4.55
Rot. Bonds4

About N-(4-cyanophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

N-(4-cyanophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 4037066) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is N-(4-cyanophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID4037066
Molecular FormulaC27H27N3O3S
Molecular Weight473.60 g/mol
Exact Mass473.18
IUPAC NameN-(4-cyanophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc2ccc(C#N)cc2)c1C
InChIInChI=1S/C27H27N3O3S/c1-17-13-18(2)20(4)26(19(17)3)34(32,33)30-16-23-8-6-5-7-22(23)14-25(30)27(31)29-24-11-9-21(15-28)10-12-24/h5-13,25H,14,16H2,1-4H3,(H,29,31)
InChIKeyQTVSORWLXUCWKF-UHFFFAOYSA-N
XLogP4.55
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(4-cyanophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

(3S)-N-(4-ethoxyphenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2406054
(3S)-N-(3,4-difluorophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2415548
(3S)-N-(4-bromo-3-methylphenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2409542
(3S)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 2384272
(3S)-N-(4-methyl-1,3-thiazol-2-yl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2418453
(3R)-N-(4-methyl-1,3-thiazol-2-yl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2418454
N-(4-acetamidophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 18884730
(3S)-N-(4-methylphenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 1079743
(3R)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2082512
(3S)-2-(benzenesulfonyl)-N-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075317
N-(4-acetamidophenyl)-2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3406104
2-(2,3,4,5,6-pentamethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 42888418

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-(4-cyanophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 4037066) is N-(4-cyanophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-(4-cyanophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-(4-cyanophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1cc(C)c(C)c(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc2ccc(C#N)cc2)c1C.
What is the InChIKey of N-(4-cyanophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is QTVSORWLXUCWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-17-13-18(2)20(4)26(19(17)3)34(32,33)30-16-23-8-6-5-7-22(23)14-25(30)27(31)29-24-11-9-21(15-28)10-12-24/h5-13,25H,14,16H2,1-4H3,(H,29,31).
What are the key properties of N-(4-cyanophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
N-(4-cyanophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 473.60 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 4037066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).