(3R)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C18H19NO6S — CID 1086687

IUPAC(3R)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)O)cc1OC
InChIInChI=1S/C18H19NO6S/c1-24-16-8-7-14(10-17(16)25-2)26(22,23)19-11-13-6-4-3-5-12(13)9-15(19)18(20)21/h3-8,10,15H,9,11H2,1-2H3,(H,20,21)/t15-/m1/s1
InChIKeyDSSBZDRSBRHOPJ-OAHLLOKOSA-N
MW377.42 g/mol
LogP1.90
Rot. Bonds5

About (3R)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3R)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 1086687) has the molecular formula C18H19NO6S and a molecular weight of 377.42 g/mol. Its IUPAC name is (3R)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID1086687
Molecular FormulaC18H19NO6S
Molecular Weight377.42 g/mol
Exact Mass377.09
IUPAC Name(3R)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)O)cc1OC
InChIInChI=1S/C18H19NO6S/c1-24-16-8-7-14(10-17(16)25-2)26(22,23)19-11-13-6-4-3-5-12(13)9-15(19)18(20)21/h3-8,10,15H,9,11H2,1-2H3,(H,20,21)/t15-/m1/s1
InChIKeyDSSBZDRSBRHOPJ-OAHLLOKOSA-N
XLogP1.90
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid
CID 59109781
N-(4-bromophenyl)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 5195264
(3R)-2-(3,4-dimethoxyphenyl)sulfonyl-N-hexyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 26864527
2-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoic acid
CID 20793839
(3S)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2434906
(3S)-2-(4-acetamido-3-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41013153
N-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53091369
(3S)-N-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 94072267
(3R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2356856
(3R)-2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 1179734
2-[4-(4-chlorophenyl)phenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 23523883
(3R)-2-[4-[(E)-2-phenylethenyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 10526110

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3R)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 1086687) is (3R)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3R)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3R)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)O)cc1OC.
What is the InChIKey of (3R)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is DSSBZDRSBRHOPJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H19NO6S/c1-24-16-8-7-14(10-17(16)25-2)26(22,23)19-11-13-6-4-3-5-12(13)9-15(19)18(20)21/h3-8,10,15H,9,11H2,1-2H3,(H,20,21)/t15-/m1/s1.
What are the key properties of (3R)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3R)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 377.42 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 1086687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).