(3S)-2-(2-methyl-5-methylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C19H20N2O4S — CID 94868099

IUPAC(3S)-2-(2-methyl-5-methylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIInChI=1S/C19H20N2O4S/c1-12-7-8-15(26(2,24)25)10-16(12)19(23)21-11-14-6-4-3-5-13(14)9-17(21)18(20)22/h3-8,10,17H,9,11H2,1-2H3,(H2,20,22)/t17-/m0/s1
InChIKeyRQJUGJKILDHGAS-KRWDZBQOSA-N
MW372.45 g/mol
LogP1.45
Rot. Bonds3

About (3S)-2-(2-methyl-5-methylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-(2-methyl-5-methylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 94868099) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is (3S)-2-(2-methyl-5-methylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-(2-methyl-5-methylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID94868099
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name(3S)-2-(2-methyl-5-methylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIInChI=1S/C19H20N2O4S/c1-12-7-8-15(26(2,24)25)10-16(12)19(23)21-11-14-6-4-3-5-13(14)9-17(21)18(20)22/h3-8,10,17H,9,11H2,1-2H3,(H2,20,22)/t17-/m0/s1
InChIKeyRQJUGJKILDHGAS-KRWDZBQOSA-N
XLogP1.45
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-2-(4-methylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124546478
(3R)-2-[4-[methyl(phenyl)sulfamoyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 25387287
2-(2,3,4,5,6-pentamethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 42888418
(3R)-2-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 9462728
[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(2-methyl-5-methylsulfonylphenyl)methanone
CID 95898234
2-methyl-5-methylsulfonyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)benzamide
CID 23509730
2-(2,3-dimethylquinoxaline-6-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 75511775
(3S)-2-(7-fluoro-2-methylquinoline-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95044684
(3S)-4-(2-methyl-5-methylsulfonylbenzoyl)morpholine-3-carboxylic acid
CID 125118663
(3S)-2-[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 136580741
(3S)-2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95144384
2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 50981337

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(2-methyl-5-methylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-(2-methyl-5-methylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 94868099) is (3S)-2-(2-methyl-5-methylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-(2-methyl-5-methylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-(2-methyl-5-methylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccccc2C[C@H]1C(N)=O.
What is the InChIKey of (3S)-2-(2-methyl-5-methylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is RQJUGJKILDHGAS-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-12-7-8-15(26(2,24)25)10-16(12)19(23)21-11-14-6-4-3-5-13(14)9-17(21)18(20)22/h3-8,10,17H,9,11H2,1-2H3,(H2,20,22)/t17-/m0/s1.
What are the key properties of (3S)-2-(2-methyl-5-methylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-(2-methyl-5-methylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 372.45 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(2-methyl-5-methylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 94868099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).