(3S)-N-[(2S)-2-cyanopropyl]-2-ethylsulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C17H23N3O3S — CID 98722676

IUPAC(3S)-N-[(2S)-2-cyanopropyl]-2-ethylsulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)N(C)CC(C)C#N
InChIInChI=1S/C17H23N3O3S/c1-4-24(22,23)20-12-15-8-6-5-7-14(15)9-16(20)17(21)19(3)11-13(2)10-18/h5-8,13,16H,4,9,11-12H2,1-3H3/t13?,16-/m0/s1
InChIKeyAVYPLACLPJXFHT-VYIIXAMBSA-N
MW349.46 g/mol
LogP1.38
Rot. Bonds5

About (3S)-N-[(2S)-2-cyanopropyl]-2-ethylsulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-N-[(2S)-2-cyanopropyl]-2-ethylsulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 98722676) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is (3S)-N-[(2S)-2-cyanopropyl]-2-ethylsulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2S)-2-cyanopropyl]-2-ethylsulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID98722676
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name(3S)-N-[(2S)-2-cyanopropyl]-2-ethylsulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)N(C)CC(C)C#N
InChIInChI=1S/C17H23N3O3S/c1-4-24(22,23)20-12-15-8-6-5-7-14(15)9-16(20)17(21)19(3)11-13(2)10-18/h5-8,13,16H,4,9,11-12H2,1-3H3/t13?,16-/m0/s1
InChIKeyAVYPLACLPJXFHT-VYIIXAMBSA-N
XLogP1.38
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-cyanopropyl)-2-ethylsulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 47044652
(3R)-2-ethylsulfonyl-N-methyl-N-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 30840248
(3S)-2-ethylsulfonyl-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 31700968
N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 42908777
ethyl 4-[(3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazine-1-carboxylate
CID 30747973
N-(4,5-dihydro-1,3-thiazol-2-yl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3927258
N-benzyl-N-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 18884771
[(3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 30766849
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 43008066
(3S)-2-(3-chloro-2-methylpropyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 79555256
2-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 43210830
(3S)-2-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 28788189

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-2-cyanopropyl]-2-ethylsulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-[(2S)-2-cyanopropyl]-2-ethylsulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 98722676) is (3S)-N-[(2S)-2-cyanopropyl]-2-ethylsulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2S)-2-cyanopropyl]-2-ethylsulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-[(2S)-2-cyanopropyl]-2-ethylsulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)N(C)CC(C)C#N.
What is the InChIKey of (3S)-N-[(2S)-2-cyanopropyl]-2-ethylsulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is AVYPLACLPJXFHT-VYIIXAMBSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-4-24(22,23)20-12-15-8-6-5-7-14(15)9-16(20)17(21)19(3)11-13(2)10-18/h5-8,13,16H,4,9,11-12H2,1-3H3/t13?,16-/m0/s1.
What are the key properties of (3S)-N-[(2S)-2-cyanopropyl]-2-ethylsulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-N-[(2S)-2-cyanopropyl]-2-ethylsulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 349.46 g/mol, XLogP of 1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-2-cyanopropyl]-2-ethylsulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 98722676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).