ethyl N-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]carbamate

C12H17N3O4S — CID 114461753

IUPACethyl N-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]carbamate
SMILESCCOC(=O)NS(=O)(=O)N1CCc2ccc(N)cc2C1
InChIInChI=1S/C12H17N3O4S/c1-2-19-12(16)14-20(17,18)15-6-5-9-3-4-11(13)7-10(9)8-15/h3-4,7H,2,5-6,8,13H2,1H3,(H,14,16)
InChIKeyUEADTAFKBRWXQO-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.62
Rot. Bonds3

About ethyl N-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]carbamate

ethyl N-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]carbamate (PubChem CID 114461753) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is ethyl N-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]carbamate
PubChem CID114461753
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Nameethyl N-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]carbamate
SMILESCCOC(=O)NS(=O)(=O)N1CCc2ccc(N)cc2C1
InChIInChI=1S/C12H17N3O4S/c1-2-19-12(16)14-20(17,18)15-6-5-9-3-4-11(13)7-10(9)8-15/h3-4,7H,2,5-6,8,13H2,1H3,(H,14,16)
InChIKeyUEADTAFKBRWXQO-UHFFFAOYSA-N
XLogP0.62
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze ethyl N-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl N-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]carbamate
CID 114461752
ethyl N-[(7-amino-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]carbamate
CID 114461698
ethyl N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamate
CID 16930887
2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine
CID 28707249
ethyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58494878
ethyl N-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]carbamate
CID 114464489
ethyl N-[(2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)sulfonyl]carbamate
CID 114464529
2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-7-amine
CID 28707261
1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-propylurea
CID 134112214
methyl N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamate
CID 16931048
7-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 162521919
2-N-methyl-3,4-dihydro-1H-isoquinoline-2,7-disulfonamide
CID 110632546

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]carbamate?
The IUPAC name of ethyl N-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]carbamate (CID 114461753) is ethyl N-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]carbamate.
What is the SMILES notation for ethyl N-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]carbamate?
The canonical SMILES for ethyl N-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]carbamate is CCOC(=O)NS(=O)(=O)N1CCc2ccc(N)cc2C1.
What is the InChIKey of ethyl N-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]carbamate?
The InChIKey is UEADTAFKBRWXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-2-19-12(16)14-20(17,18)15-6-5-9-3-4-11(13)7-10(9)8-15/h3-4,7H,2,5-6,8,13H2,1H3,(H,14,16).
What are the key properties of ethyl N-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]carbamate?
ethyl N-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]carbamate has a molecular weight of 299.35 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]carbamate is sourced from PubChem (CID 114461753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).