(3R)-2-[4-(methylsulfonylmethyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C19H19NO5S — CID 125132899

IUPAC(3R)-2-[4-(methylsulfonylmethyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCS(=O)(=O)Cc1ccc(C(=O)N2Cc3ccccc3C[C@@H]2C(=O)O)cc1
InChIInChI=1S/C19H19NO5S/c1-26(24,25)12-13-6-8-14(9-7-13)18(21)20-11-16-5-3-2-4-15(16)10-17(20)19(22)23/h2-9,17H,10-12H2,1H3,(H,22,23)/t17-/m1/s1
InChIKeySPWWIUZKJCZBQS-QGZVFWFLSA-N
MW373.43 g/mol
LogP1.88
Rot. Bonds4

About (3R)-2-[4-(methylsulfonylmethyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3R)-2-[4-(methylsulfonylmethyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 125132899) has the molecular formula C19H19NO5S and a molecular weight of 373.43 g/mol. Its IUPAC name is (3R)-2-[4-(methylsulfonylmethyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-[4-(methylsulfonylmethyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID125132899
Molecular FormulaC19H19NO5S
Molecular Weight373.43 g/mol
Exact Mass373.10
IUPAC Name(3R)-2-[4-(methylsulfonylmethyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCS(=O)(=O)Cc1ccc(C(=O)N2Cc3ccccc3C[C@@H]2C(=O)O)cc1
InChIInChI=1S/C19H19NO5S/c1-26(24,25)12-13-6-8-14(9-7-13)18(21)20-11-16-5-3-2-4-15(16)10-17(20)19(22)23/h2-9,17H,10-12H2,1H3,(H,22,23)/t17-/m1/s1
InChIKeySPWWIUZKJCZBQS-QGZVFWFLSA-N
XLogP1.88
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 51.88
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
2-(4-propylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 122146139
2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 16779266
1-[4-(methylsulfonylmethyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 43239530
2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195995
2-(1-methyl-6-oxopyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195619
2-(5-methylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 43209932
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
(3R)-2-[4-(1H-pyrrole-3-carbonyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124702328
2-(6-ethoxypyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196194
2-(3,4-dimethyl-5-sulfamoylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196126
2-[5-(methylsulfamoyl)furan-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196052

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[4-(methylsulfonylmethyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3R)-2-[4-(methylsulfonylmethyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 125132899) is (3R)-2-[4-(methylsulfonylmethyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3R)-2-[4-(methylsulfonylmethyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3R)-2-[4-(methylsulfonylmethyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CS(=O)(=O)Cc1ccc(C(=O)N2Cc3ccccc3C[C@@H]2C(=O)O)cc1.
What is the InChIKey of (3R)-2-[4-(methylsulfonylmethyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is SPWWIUZKJCZBQS-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H19NO5S/c1-26(24,25)12-13-6-8-14(9-7-13)18(21)20-11-16-5-3-2-4-15(16)10-17(20)19(22)23/h2-9,17H,10-12H2,1H3,(H,22,23)/t17-/m1/s1.
What are the key properties of (3R)-2-[4-(methylsulfonylmethyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3R)-2-[4-(methylsulfonylmethyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 373.43 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[4-(methylsulfonylmethyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 125132899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).