ethyl 2-sulfamoyl-3,4-dihydro-1H-isoquinoline-1-carboxylate

C12H16N2O4S — CID 14787908

IUPACethyl 2-sulfamoyl-3,4-dihydro-1H-isoquinoline-1-carboxylate
SMILESCCOC(=O)C1c2ccccc2CCN1S(N)(=O)=O
InChIInChI=1S/C12H16N2O4S/c1-2-18-12(15)11-10-6-4-3-5-9(10)7-8-14(11)19(13,16)17/h3-6,11H,2,7-8H2,1H3,(H2,13,16,17)
InChIKeyOJPWXXADIWBJOY-UHFFFAOYSA-N
MW284.34 g/mol
LogP0.35
Rot. Bonds3

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

ethyl 2-sulfamoyl-3,4-dihydro-1H-isoquinoline-1-carboxylate (PubChem CID 14787908) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is ethyl 2-sulfamoyl-3,4-dihydro-1H-isoquinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-sulfamoyl-3,4-dihydro-1H-isoquinoline-1-carboxylate
PubChem CID14787908
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Nameethyl 2-sulfamoyl-3,4-dihydro-1H-isoquinoline-1-carboxylate
SMILESCCOC(=O)C1c2ccccc2CCN1S(N)(=O)=O
InChIInChI=1S/C12H16N2O4S/c1-2-18-12(15)11-10-6-4-3-5-9(10)7-8-14(11)19(13,16)17/h3-6,11H,2,7-8H2,1H3,(H2,13,16,17)
InChIKeyOJPWXXADIWBJOY-UHFFFAOYSA-N
XLogP0.35
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-sulfamoyl-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The IUPAC name of ethyl 2-sulfamoyl-3,4-dihydro-1H-isoquinoline-1-carboxylate (CID 14787908) is ethyl 2-sulfamoyl-3,4-dihydro-1H-isoquinoline-1-carboxylate.
What is the SMILES notation for ethyl 2-sulfamoyl-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The canonical SMILES for ethyl 2-sulfamoyl-3,4-dihydro-1H-isoquinoline-1-carboxylate is CCOC(=O)C1c2ccccc2CCN1S(N)(=O)=O.
What is the InChIKey of ethyl 2-sulfamoyl-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The InChIKey is OJPWXXADIWBJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-2-18-12(15)11-10-6-4-3-5-9(10)7-8-14(11)19(13,16)17/h3-6,11H,2,7-8H2,1H3,(H2,13,16,17).
What are the key properties of ethyl 2-sulfamoyl-3,4-dihydro-1H-isoquinoline-1-carboxylate?
ethyl 2-sulfamoyl-3,4-dihydro-1H-isoquinoline-1-carboxylate has a molecular weight of 284.34 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-sulfamoyl-3,4-dihydro-1H-isoquinoline-1-carboxylate is sourced from PubChem (CID 14787908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).