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

C18H19NO5S — CID 1179734

IUPAC(3R)-2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCOc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)O)cc1
InChIInChI=1S/C18H19NO5S/c1-2-24-15-7-9-16(10-8-15)25(22,23)19-12-14-6-4-3-5-13(14)11-17(19)18(20)21/h3-10,17H,2,11-12H2,1H3,(H,20,21)/t17-/m1/s1
InChIKeyRXVNXBWESPXHFR-QGZVFWFLSA-N
MW361.42 g/mol
LogP2.29
Rot. Bonds5

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

(3R)-2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 1179734) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is (3R)-2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID1179734
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name(3R)-2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCOc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)O)cc1
InChIInChI=1S/C18H19NO5S/c1-2-24-15-7-9-16(10-8-15)25(22,23)19-12-14-6-4-3-5-13(14)11-17(19)18(20)21/h3-10,17H,2,11-12H2,1H3,(H,20,21)/t17-/m1/s1
InChIKeyRXVNXBWESPXHFR-QGZVFWFLSA-N
XLogP2.29
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-2-(4-butoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 11784077
3,4-dihydro-2H-quinolin-1-yl-[(3R)-2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 2348496
(3R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2356856
N-[(4-ethoxyphenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 50804380
(3R)-2-[4-[(E)-2-phenylethenyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 10526110
(3S)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2434906
(3R)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 1086687
2-(4-ethoxyphenyl)sulfonyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3299420
N-hydroxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4229
(3R)-N-hydroxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 10761128
(3R)-2-(4-methylphenyl)sulfonyl-N-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2320240
(3R)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-benzo[h]isoquinoline-3-carboxylic acid
CID 67570196

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3R)-2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 1179734) is (3R)-2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3R)-2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3R)-2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CCOc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)O)cc1.
What is the InChIKey of (3R)-2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is RXVNXBWESPXHFR-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-2-24-15-7-9-16(10-8-15)25(22,23)19-12-14-6-4-3-5-13(14)11-17(19)18(20)21/h3-10,17H,2,11-12H2,1H3,(H,20,21)/t17-/m1/s1.
What are the key properties of (3R)-2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3R)-2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 361.42 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 1179734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).