N-[(1R)-1-(3-chloroisoquinolin-6-yl)ethyl]-2-methylpropane-2-sulfinamide

C15H19ClN2OS — CID 129107018

IUPACN-[(1R)-1-(3-chloroisoquinolin-6-yl)ethyl]-2-methylpropane-2-sulfinamide
SMILESC[C@@H](NS(=O)C(C)(C)C)c1ccc2cnc(Cl)cc2c1
InChIInChI=1S/C15H19ClN2OS/c1-10(18-20(19)15(2,3)4)11-5-6-12-9-17-14(16)8-13(12)7-11/h5-10,18H,1-4H3/t10-,20?/m1/s1
InChIKeyNEUGFCCXPJLJIK-LZGFGWTLSA-N
MW310.85 g/mol
LogP4.00
Rot. Bonds3

About N-[(1R)-1-(3-chloroisoquinolin-6-yl)ethyl]-2-methylpropane-2-sulfinamide

N-[(1R)-1-(3-chloroisoquinolin-6-yl)ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 129107018) has the molecular formula C15H19ClN2OS and a molecular weight of 310.85 g/mol. Its IUPAC name is N-[(1R)-1-(3-chloroisoquinolin-6-yl)ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(1R)-1-(3-chloroisoquinolin-6-yl)ethyl]-2-methylpropane-2-sulfinamide
PubChem CID129107018
Molecular FormulaC15H19ClN2OS
Molecular Weight310.85 g/mol
Exact Mass310.09
IUPAC NameN-[(1R)-1-(3-chloroisoquinolin-6-yl)ethyl]-2-methylpropane-2-sulfinamide
SMILESC[C@@H](NS(=O)C(C)(C)C)c1ccc2cnc(Cl)cc2c1
InChIInChI=1S/C15H19ClN2OS/c1-10(18-20(19)15(2,3)4)11-5-6-12-9-17-14(16)8-13(12)7-11/h5-10,18H,1-4H3/t10-,20?/m1/s1
InChIKeyNEUGFCCXPJLJIK-LZGFGWTLSA-N
XLogP4.00
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.85
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3-chloroisoquinolin-6-yl)ethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(1R)-1-(3-chloroisoquinolin-6-yl)ethyl]-2-methylpropane-2-sulfinamide (CID 129107018) is N-[(1R)-1-(3-chloroisoquinolin-6-yl)ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(1R)-1-(3-chloroisoquinolin-6-yl)ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(1R)-1-(3-chloroisoquinolin-6-yl)ethyl]-2-methylpropane-2-sulfinamide is C[C@@H](NS(=O)C(C)(C)C)c1ccc2cnc(Cl)cc2c1.
What is the InChIKey of N-[(1R)-1-(3-chloroisoquinolin-6-yl)ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is NEUGFCCXPJLJIK-LZGFGWTLSA-N. The full InChI is InChI=1S/C15H19ClN2OS/c1-10(18-20(19)15(2,3)4)11-5-6-12-9-17-14(16)8-13(12)7-11/h5-10,18H,1-4H3/t10-,20?/m1/s1.
What are the key properties of N-[(1R)-1-(3-chloroisoquinolin-6-yl)ethyl]-2-methylpropane-2-sulfinamide?
N-[(1R)-1-(3-chloroisoquinolin-6-yl)ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 310.85 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3-chloroisoquinolin-6-yl)ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 129107018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).