(3R)-2-(3-acetylphenyl)sulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C19H20N2O4S — CID 30599319

IUPAC(3R)-2-(3-acetylphenyl)sulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCNC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1cccc(C(C)=O)c1
InChIInChI=1S/C19H20N2O4S/c1-13(22)14-8-5-9-17(10-14)26(24,25)21-12-16-7-4-3-6-15(16)11-18(21)19(23)20-2/h3-10,18H,11-12H2,1-2H3,(H,20,23)/t18-/m1/s1
InChIKeySSNMTJJYYRHTRP-GOSISDBHSA-N
MW372.45 g/mol
LogP1.75
Rot. Bonds4

About (3R)-2-(3-acetylphenyl)sulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-2-(3-acetylphenyl)sulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 30599319) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is (3R)-2-(3-acetylphenyl)sulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-2-(3-acetylphenyl)sulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID30599319
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name(3R)-2-(3-acetylphenyl)sulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCNC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1cccc(C(C)=O)c1
InChIInChI=1S/C19H20N2O4S/c1-13(22)14-8-5-9-17(10-14)26(24,25)21-12-16-7-4-3-6-15(16)11-18(21)19(23)20-2/h3-10,18H,11-12H2,1-2H3,(H,20,23)/t18-/m1/s1
InChIKeySSNMTJJYYRHTRP-GOSISDBHSA-N
XLogP1.75
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-acetylphenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 22427746
N-methyl-2-(4-propylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 17486821
(3S)-2-(benzenesulfonyl)-N-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075317
(3R)-N-methyl-2-(4-morpholin-4-ylsulfonylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 30599334
(3R)-2-[(6-chloro-3-pyridinyl)sulfonyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 30397839
2-(benzenesulfonyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 23523894
(3R)-2-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 26009087
2-(benzenesulfonyl)-N-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53091295
(3S)-N-(4-acetylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2604016
(3R)-2-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075316
(4-methoxyphenyl) N-[3-[[(3R)-3-(trimethylsilyloxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate
CID 10745633
N-[(3-chlorophenyl)methyl]-2-(3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53091394

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(3-acetylphenyl)sulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-2-(3-acetylphenyl)sulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 30599319) is (3R)-2-(3-acetylphenyl)sulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-2-(3-acetylphenyl)sulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-2-(3-acetylphenyl)sulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CNC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1cccc(C(C)=O)c1.
What is the InChIKey of (3R)-2-(3-acetylphenyl)sulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is SSNMTJJYYRHTRP-GOSISDBHSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-13(22)14-8-5-9-17(10-14)26(24,25)21-12-16-7-4-3-6-15(16)11-18(21)19(23)20-2/h3-10,18H,11-12H2,1-2H3,(H,20,23)/t18-/m1/s1.
What are the key properties of (3R)-2-(3-acetylphenyl)sulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-2-(3-acetylphenyl)sulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 372.45 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(3-acetylphenyl)sulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 30599319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).