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

C11H15N3O4S — CID 114461752

IUPACmethyl N-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]carbamate
SMILESCOC(=O)NS(=O)(=O)N1CCc2ccc(N)cc2C1
InChIInChI=1S/C11H15N3O4S/c1-18-11(15)13-19(16,17)14-5-4-8-2-3-10(12)6-9(8)7-14/h2-3,6H,4-5,7,12H2,1H3,(H,13,15)
InChIKeyKSLDVKIRCSARSD-UHFFFAOYSA-N
MW285.32 g/mol
LogP0.23
Rot. Bonds2

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

methyl N-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]carbamate (PubChem CID 114461752) has the molecular formula C11H15N3O4S and a molecular weight of 285.32 g/mol. Its IUPAC name is methyl N-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]carbamate
PubChem CID114461752
Molecular FormulaC11H15N3O4S
Molecular Weight285.32 g/mol
Exact Mass285.08
IUPAC Namemethyl N-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]carbamate
SMILESCOC(=O)NS(=O)(=O)N1CCc2ccc(N)cc2C1
InChIInChI=1S/C11H15N3O4S/c1-18-11(15)13-19(16,17)14-5-4-8-2-3-10(12)6-9(8)7-14/h2-3,6H,4-5,7,12H2,1H3,(H,13,15)
InChIKeyKSLDVKIRCSARSD-UHFFFAOYSA-N
XLogP0.23
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]carbamate?
The IUPAC name of methyl N-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]carbamate (CID 114461752) is methyl N-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]carbamate.
What is the SMILES notation for methyl N-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]carbamate?
The canonical SMILES for methyl N-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]carbamate is COC(=O)NS(=O)(=O)N1CCc2ccc(N)cc2C1.
What is the InChIKey of methyl N-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]carbamate?
The InChIKey is KSLDVKIRCSARSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4S/c1-18-11(15)13-19(16,17)14-5-4-8-2-3-10(12)6-9(8)7-14/h2-3,6H,4-5,7,12H2,1H3,(H,13,15).
What are the key properties of methyl N-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]carbamate?
methyl N-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]carbamate has a molecular weight of 285.32 g/mol, XLogP of 0.23, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]carbamate is sourced from PubChem (CID 114461752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).