ethyl 6,7-bis(hydroxymethyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

C21H25NO6S — CID 10971831

IUPACethyl 6,7-bis(hydroxymethyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCOC(=O)C1Cc2cc(CO)c(CO)cc2CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H25NO6S/c1-3-28-21(25)20-10-15-8-17(12-23)18(13-24)9-16(15)11-22(20)29(26,27)19-6-4-14(2)5-7-19/h4-9,20,23-24H,3,10-13H2,1-2H3
InChIKeyLNHNMKZATAIRRE-UHFFFAOYSA-N
MW419.50 g/mol
LogP1.66
Rot. Bonds6

About ethyl 6,7-bis(hydroxymethyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

ethyl 6,7-bis(hydroxymethyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 10971831) has the molecular formula C21H25NO6S and a molecular weight of 419.50 g/mol. Its IUPAC name is ethyl 6,7-bis(hydroxymethyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6,7-bis(hydroxymethyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID10971831
Molecular FormulaC21H25NO6S
Molecular Weight419.50 g/mol
Exact Mass419.14
IUPAC Nameethyl 6,7-bis(hydroxymethyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCOC(=O)C1Cc2cc(CO)c(CO)cc2CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H25NO6S/c1-3-28-21(25)20-10-15-8-17(12-23)18(13-24)9-16(15)11-22(20)29(26,27)19-6-4-14(2)5-7-19/h4-9,20,23-24H,3,10-13H2,1-2H3
InChIKeyLNHNMKZATAIRRE-UHFFFAOYSA-N
XLogP1.66
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6,7-bis(hydroxymethyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of ethyl 6,7-bis(hydroxymethyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 10971831) is ethyl 6,7-bis(hydroxymethyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6,7-bis(hydroxymethyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for ethyl 6,7-bis(hydroxymethyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is CCOC(=O)C1Cc2cc(CO)c(CO)cc2CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 6,7-bis(hydroxymethyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is LNHNMKZATAIRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6S/c1-3-28-21(25)20-10-15-8-17(12-23)18(13-24)9-16(15)11-22(20)29(26,27)19-6-4-14(2)5-7-19/h4-9,20,23-24H,3,10-13H2,1-2H3.
What are the key properties of ethyl 6,7-bis(hydroxymethyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
ethyl 6,7-bis(hydroxymethyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 419.50 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,7-bis(hydroxymethyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 10971831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).