(3S)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C20H17NO4S — CID 2434906

IUPAC(3S)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C20H17NO4S/c22-20(23)19-12-16-7-3-4-8-17(16)13-21(19)26(24,25)18-10-9-14-5-1-2-6-15(14)11-18/h1-11,19H,12-13H2,(H,22,23)/t19-/m0/s1
InChIKeyQZHRRVUUNSPCDW-IBGZPJMESA-N
MW367.43 g/mol
LogP3.04
Rot. Bonds3

About (3S)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 2434906) has the molecular formula C20H17NO4S and a molecular weight of 367.43 g/mol. Its IUPAC name is (3S)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID2434906
Molecular FormulaC20H17NO4S
Molecular Weight367.43 g/mol
Exact Mass367.09
IUPAC Name(3S)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C20H17NO4S/c22-20(23)19-12-16-7-3-4-8-17(16)13-21(19)26(24,25)18-10-9-14-5-1-2-6-15(14)11-18/h1-11,19H,12-13H2,(H,22,23)/t19-/m0/s1
InChIKeyQZHRRVUUNSPCDW-IBGZPJMESA-N
XLogP3.04
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-N-(2-hydroxyethyl)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 98001570
(3R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2356856
(3R)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 1086687
(3R)-2-[4-[(E)-2-phenylethenyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 10526110
(2S)-1-naphthalen-2-ylsulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 164640962
(3S)-2-naphthalen-2-ylsulfonyl-N-(1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 52716317
(3R)-2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 1179734
2-[[(3S)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid
CID 54089937
(3R)-2-(4-butoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 11784077
(3R)-N-(5-chloro-2-methylphenyl)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2361558
(3S)-2-cyclopropylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895549
(3R)-2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2384523

Frequently Asked Questions

What is the IUPAC name of (3S)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 2434906) is (3S)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of (3S)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is QZHRRVUUNSPCDW-IBGZPJMESA-N. The full InChI is InChI=1S/C20H17NO4S/c22-20(23)19-12-16-7-3-4-8-17(16)13-21(19)26(24,25)18-10-9-14-5-1-2-6-15(14)11-18/h1-11,19H,12-13H2,(H,22,23)/t19-/m0/s1.
What are the key properties of (3S)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 367.43 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 2434906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).