methyl (3R)-2-(benzenesulfonyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate

C17H17NO5S — CID 101406468

IUPACmethyl (3R)-2-(benzenesulfonyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2ccc(O)cc2CN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H17NO5S/c1-23-17(20)16-10-12-7-8-14(19)9-13(12)11-18(16)24(21,22)15-5-3-2-4-6-15/h2-9,16,19H,10-11H2,1H3/t16-/m1/s1
InChIKeyUIYYVNATPSOFIY-MRXNPFEDSA-N
MW347.39 g/mol
LogP1.68
Rot. Bonds3

About methyl (3R)-2-(benzenesulfonyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl (3R)-2-(benzenesulfonyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 101406468) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is methyl (3R)-2-(benzenesulfonyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-2-(benzenesulfonyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID101406468
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Namemethyl (3R)-2-(benzenesulfonyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2ccc(O)cc2CN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H17NO5S/c1-23-17(20)16-10-12-7-8-14(19)9-13(12)11-18(16)24(21,22)15-5-3-2-4-6-15/h2-9,16,19H,10-11H2,1H3/t16-/m1/s1
InChIKeyUIYYVNATPSOFIY-MRXNPFEDSA-N
XLogP1.68
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-O-benzyl 3-O-methyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15487827
ethyl 2-(4-methylphenyl)sulfonyl-7-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 10917091
2-(benzenesulfonyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 23523894
methyl 1-benzoyl-4-(4-hydroxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate
CID 18612749
methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate
CID 610805
methyl 1-(4-hydroxyphenyl)sulfonyl-2,3-dihydroindole-2-carboxylate
CID 67437069
methyl (3S)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydrobenzo[h][2]benzazepine-3-carboxylate
CID 25213447
methyl 2-(4-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 42942224
methyl 4-(4-hydroxyphenyl)sulfonyl-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate
CID 18612959
2-(benzenesulfonyl)-N-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53091295
methyl 5-(benzenesulfonyl)-3-propyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
CID 74508041
methyl (6R)-5-(benzenesulfonyl)-3-[(4-chlorophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
CID 163096296

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-2-(benzenesulfonyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl (3R)-2-(benzenesulfonyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 101406468) is methyl (3R)-2-(benzenesulfonyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl (3R)-2-(benzenesulfonyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl (3R)-2-(benzenesulfonyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)[C@H]1Cc2ccc(O)cc2CN1S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (3R)-2-(benzenesulfonyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is UIYYVNATPSOFIY-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H17NO5S/c1-23-17(20)16-10-12-7-8-14(19)9-13(12)11-18(16)24(21,22)15-5-3-2-4-6-15/h2-9,16,19H,10-11H2,1H3/t16-/m1/s1.
What are the key properties of methyl (3R)-2-(benzenesulfonyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl (3R)-2-(benzenesulfonyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 347.39 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-2-(benzenesulfonyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 101406468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).