(3S)-2-(4-methylphenyl)sulfonyl-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C24H21F3N2O3S — CID 95075334

IUPAC(3S)-2-(4-methylphenyl)sulfonyl-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C24H21F3N2O3S/c1-16-10-12-19(13-11-16)33(31,32)29-15-18-7-3-2-6-17(18)14-22(29)23(30)28-21-9-5-4-8-20(21)24(25,26)27/h2-13,22H,14-15H2,1H3,(H,28,30)/t22-/m0/s1
InChIKeyGPRBVTXYHOZJDV-QFIPXVFZSA-N
MW474.50 g/mol
LogP4.77
Rot. Bonds4

About (3S)-2-(4-methylphenyl)sulfonyl-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-(4-methylphenyl)sulfonyl-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 95075334) has the molecular formula C24H21F3N2O3S and a molecular weight of 474.50 g/mol. Its IUPAC name is (3S)-2-(4-methylphenyl)sulfonyl-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-(4-methylphenyl)sulfonyl-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID95075334
Molecular FormulaC24H21F3N2O3S
Molecular Weight474.50 g/mol
Exact Mass474.12
IUPAC Name(3S)-2-(4-methylphenyl)sulfonyl-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C24H21F3N2O3S/c1-16-10-12-19(13-11-16)33(31,32)29-15-18-7-3-2-6-17(18)14-22(29)23(30)28-21-9-5-4-8-20(21)24(25,26)27/h2-13,22H,14-15H2,1H3,(H,28,30)/t22-/m0/s1
InChIKeyGPRBVTXYHOZJDV-QFIPXVFZSA-N
XLogP4.77
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.50
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 126805652
2-(4-methylphenyl)sulfonyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53091355
2-(4-fluorophenyl)sulfonyl-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53091362
N-(4-acetamidophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 18884730
(3S)-N-(2,4-dimethylphenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 992926
(3R)-2-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075316
(3R)-N-(2,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075354
(3S)-2-(4-methylphenyl)sulfonyl-N-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2491195
(3S)-2-(4-fluorophenyl)sulfonyl-N-naphthalen-1-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 1129371
(3S)-N-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 94072267
(3R)-2-(4-chlorophenyl)sulfonyl-N-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075326
(3S)-N,N-dimethyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 1167375

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(4-methylphenyl)sulfonyl-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-(4-methylphenyl)sulfonyl-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 95075334) is (3S)-2-(4-methylphenyl)sulfonyl-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-(4-methylphenyl)sulfonyl-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-(4-methylphenyl)sulfonyl-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of (3S)-2-(4-methylphenyl)sulfonyl-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is GPRBVTXYHOZJDV-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H21F3N2O3S/c1-16-10-12-19(13-11-16)33(31,32)29-15-18-7-3-2-6-17(18)14-22(29)23(30)28-21-9-5-4-8-20(21)24(25,26)27/h2-13,22H,14-15H2,1H3,(H,28,30)/t22-/m0/s1.
What are the key properties of (3S)-2-(4-methylphenyl)sulfonyl-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-(4-methylphenyl)sulfonyl-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 474.50 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(4-methylphenyl)sulfonyl-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 95075334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).