ethyl 2-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfamoyl)acetate

C13H18N2O4S — CID 63900518

IUPACethyl 2-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfamoyl)acetate
SMILESCCOC(=O)CS(=O)(=O)Nc1ccc2c(c1)CNCC2
InChIInChI=1S/C13H18N2O4S/c1-2-19-13(16)9-20(17,18)15-12-4-3-10-5-6-14-8-11(10)7-12/h3-4,7,14-15H,2,5-6,8-9H2,1H3
InChIKeyIILVPGNPYWVRLP-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.64
Rot. Bonds5

About ethyl 2-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfamoyl)acetate

ethyl 2-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfamoyl)acetate (PubChem CID 63900518) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is ethyl 2-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfamoyl)acetate.

Molecular Properties

Compound Nameethyl 2-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfamoyl)acetate
PubChem CID63900518
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Nameethyl 2-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfamoyl)acetate
SMILESCCOC(=O)CS(=O)(=O)Nc1ccc2c(c1)CNCC2
InChIInChI=1S/C13H18N2O4S/c1-2-19-13(16)9-20(17,18)15-12-4-3-10-5-6-14-8-11(10)7-12/h3-4,7,14-15H,2,5-6,8-9H2,1H3
InChIKeyIILVPGNPYWVRLP-UHFFFAOYSA-N
XLogP0.64
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)butane-1-sulfonamide
CID 63901962
ethyl 2-[(3-amino-4-bromophenyl)sulfamoyl]acetate
CID 79767666
2-methyl-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)propane-2-sulfonamide
CID 63902148
ethyl 2-[(4-amino-3-bromophenyl)sulfamoyl]acetate
CID 82861891
ethyl 2-[(3-bromo-4-fluorophenyl)sulfamoyl]acetate
CID 113452283
5-[(2-ethoxy-2-oxoethyl)sulfonylamino]-2-hydroxybenzoic acid
CID 61456896
7-[[butyl(methyl)sulfamoyl]amino]-1,2,3,4-tetrahydroisoquinoline
CID 63899504
ethyl 2-[[4-amino-3-(trifluoromethyl)phenyl]sulfamoyl]acetate
CID 61456594
3-[3-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenyl]prop-2-enoic acid
CID 76906569
methyl 2-(1,2,3,4-tetrahydroquinolin-6-ylsulfamoyl)acetate
CID 55173042
4-butyl-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzenesulfonamide
CID 11163741
N-(1,2,3,4-tetrahydroisoquinolin-7-yl)cyclopentanesulfonamide
CID 105361396

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfamoyl)acetate?
The IUPAC name of ethyl 2-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfamoyl)acetate (CID 63900518) is ethyl 2-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfamoyl)acetate.
What is the SMILES notation for ethyl 2-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfamoyl)acetate?
The canonical SMILES for ethyl 2-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfamoyl)acetate is CCOC(=O)CS(=O)(=O)Nc1ccc2c(c1)CNCC2.
What is the InChIKey of ethyl 2-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfamoyl)acetate?
The InChIKey is IILVPGNPYWVRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-2-19-13(16)9-20(17,18)15-12-4-3-10-5-6-14-8-11(10)7-12/h3-4,7,14-15H,2,5-6,8-9H2,1H3.
What are the key properties of ethyl 2-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfamoyl)acetate?
ethyl 2-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfamoyl)acetate has a molecular weight of 298.36 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfamoyl)acetate is sourced from PubChem (CID 63900518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).