ethyl 2-naphthalen-1-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

C22H21NO4S — CID 70683638

IUPACethyl 2-naphthalen-1-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCOC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C22H21NO4S/c1-2-27-22(24)20-14-17-9-3-4-10-18(17)15-23(20)28(25,26)21-13-7-11-16-8-5-6-12-19(16)21/h3-13,20H,2,14-15H2,1H3
InChIKeyPCRLBWQGZGUXJH-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.52
Rot. Bonds4

About ethyl 2-naphthalen-1-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

ethyl 2-naphthalen-1-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 70683638) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is ethyl 2-naphthalen-1-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-naphthalen-1-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID70683638
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC Nameethyl 2-naphthalen-1-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCOC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C22H21NO4S/c1-2-27-22(24)20-14-17-9-3-4-10-18(17)15-23(20)28(25,26)21-13-7-11-16-8-5-6-12-19(16)21/h3-13,20H,2,14-15H2,1H3
InChIKeyPCRLBWQGZGUXJH-UHFFFAOYSA-N
XLogP3.52
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-naphthalen-1-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of ethyl 2-naphthalen-1-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 70683638) is ethyl 2-naphthalen-1-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-naphthalen-1-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-naphthalen-1-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is CCOC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1cccc2ccccc12.
What is the InChIKey of ethyl 2-naphthalen-1-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is PCRLBWQGZGUXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4S/c1-2-27-22(24)20-14-17-9-3-4-10-18(17)15-23(20)28(25,26)21-13-7-11-16-8-5-6-12-19(16)21/h3-13,20H,2,14-15H2,1H3.
What are the key properties of ethyl 2-naphthalen-1-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
ethyl 2-naphthalen-1-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 395.48 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-naphthalen-1-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 70683638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).