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

C18H17F3N2O3S — CID 11901583

IUPAC(3S)-2-methylsulfonyl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H17F3N2O3S/c1-27(25,26)23-11-13-6-3-2-5-12(13)9-16(23)17(24)22-15-8-4-7-14(10-15)18(19,20)21/h2-8,10,16H,9,11H2,1H3,(H,22,24)/t16-/m0/s1
InChIKeyIGMIIIHGPSYRJJ-INIZCTEOSA-N
MW398.41 g/mol
LogP3.03
Rot. Bonds3

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

(3S)-2-methylsulfonyl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 11901583) has the molecular formula C18H17F3N2O3S and a molecular weight of 398.41 g/mol. Its IUPAC name is (3S)-2-methylsulfonyl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-methylsulfonyl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID11901583
Molecular FormulaC18H17F3N2O3S
Molecular Weight398.41 g/mol
Exact Mass398.09
IUPAC Name(3S)-2-methylsulfonyl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H17F3N2O3S/c1-27(25,26)23-11-13-6-3-2-5-12(13)9-16(23)17(24)22-15-8-4-7-14(10-15)18(19,20)21/h2-8,10,16H,9,11H2,1H3,(H,22,24)/t16-/m0/s1
InChIKeyIGMIIIHGPSYRJJ-INIZCTEOSA-N
XLogP3.03
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-acetylphenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 22427746
(3R)-2-ethylsulfonyl-N-[3-(phenylcarbamoylamino)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 93276005
(3S)-2-(benzenesulfonyl)-N-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075317
N-[4-(4-methylphenoxy)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 42908475
(3R)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2082512
2-(benzenesulfonyl)-N-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53091295
(3S)-2-(furan-2-carbonyl)-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 98398975
(3S)-N-(3,4-difluorophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2415548
1-N,4-N-bis[3-(trifluoromethyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 17197875
(2R)-1-(2-chlorophenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 1487050
2-[[(3S)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid
CID 20793960
2-(4-chlorophenyl)sulfonyl-N-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3938805

Frequently Asked Questions

What is the IUPAC name of (3S)-2-methylsulfonyl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-methylsulfonyl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 11901583) is (3S)-2-methylsulfonyl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-methylsulfonyl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-methylsulfonyl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (3S)-2-methylsulfonyl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is IGMIIIHGPSYRJJ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17F3N2O3S/c1-27(25,26)23-11-13-6-3-2-5-12(13)9-16(23)17(24)22-15-8-4-7-14(10-15)18(19,20)21/h2-8,10,16H,9,11H2,1H3,(H,22,24)/t16-/m0/s1.
What are the key properties of (3S)-2-methylsulfonyl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-methylsulfonyl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 398.41 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-methylsulfonyl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 11901583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).