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

C27H29BrN2O3S — CID 2409542

IUPAC(3S)-N-(4-bromo-3-methylphenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1cc(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2c(C)c(C)cc(C)c2C)ccc1Br
InChIInChI=1S/C27H29BrN2O3S/c1-16-12-17(2)20(5)26(19(16)4)34(32,33)30-15-22-9-7-6-8-21(22)14-25(30)27(31)29-23-10-11-24(28)18(3)13-23/h6-13,25H,14-15H2,1-5H3,(H,29,31)/t25-/m0/s1
InChIKeyCAUMIGLIELUTEO-VWLOTQADSA-N
MW541.51 g/mol
LogP5.75
Rot. Bonds4

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

(3S)-N-(4-bromo-3-methylphenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 2409542) has the molecular formula C27H29BrN2O3S and a molecular weight of 541.51 g/mol. Its IUPAC name is (3S)-N-(4-bromo-3-methylphenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-bromo-3-methylphenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID2409542
Molecular FormulaC27H29BrN2O3S
Molecular Weight541.51 g/mol
Exact Mass540.11
IUPAC Name(3S)-N-(4-bromo-3-methylphenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1cc(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2c(C)c(C)cc(C)c2C)ccc1Br
InChIInChI=1S/C27H29BrN2O3S/c1-16-12-17(2)20(5)26(19(16)4)34(32,33)30-15-22-9-7-6-8-21(22)14-25(30)27(31)29-23-10-11-24(28)18(3)13-23/h6-13,25H,14-15H2,1-5H3,(H,29,31)/t25-/m0/s1
InChIKeyCAUMIGLIELUTEO-VWLOTQADSA-N
XLogP5.75
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.51
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-(3,4-difluorophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2415548
N-(4-cyanophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4037066
(3S)-N-(4-ethoxyphenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2406054
(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
(3S)-2-(benzenesulfonyl)-N-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075317
2-(2,3,4,5,6-pentamethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 42888418
N-(4-acetamidophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 18884730
(2R)-N-(3,4-dimethylphenyl)-1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-2-carboxamide
CID 7872517
(3R)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2082512
(3S)-N-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 94072267

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-bromo-3-methylphenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-(4-bromo-3-methylphenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 2409542) is (3S)-N-(4-bromo-3-methylphenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-(4-bromo-3-methylphenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-(4-bromo-3-methylphenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1cc(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2c(C)c(C)cc(C)c2C)ccc1Br.
What is the InChIKey of (3S)-N-(4-bromo-3-methylphenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is CAUMIGLIELUTEO-VWLOTQADSA-N. The full InChI is InChI=1S/C27H29BrN2O3S/c1-16-12-17(2)20(5)26(19(16)4)34(32,33)30-15-22-9-7-6-8-21(22)14-25(30)27(31)29-23-10-11-24(28)18(3)13-23/h6-13,25H,14-15H2,1-5H3,(H,29,31)/t25-/m0/s1.
What are the key properties of (3S)-N-(4-bromo-3-methylphenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-N-(4-bromo-3-methylphenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 541.51 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-bromo-3-methylphenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 2409542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).