N-[[4-(1-chloroisoquinolin-3-yl)phenyl]methyl]ethanesulfonamide

C18H17ClN2O2S — CID 22502932

IUPACN-[[4-(1-chloroisoquinolin-3-yl)phenyl]methyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCc1ccc(-c2cc3ccccc3c(Cl)n2)cc1
InChIInChI=1S/C18H17ClN2O2S/c1-2-24(22,23)20-12-13-7-9-14(10-8-13)17-11-15-5-3-4-6-16(15)18(19)21-17/h3-11,20H,2,12H2,1H3
InChIKeyXKUFLOQUTWNGPI-UHFFFAOYSA-N
MW360.87 g/mol
LogP3.99
Rot. Bonds5

About N-[[4-(1-chloroisoquinolin-3-yl)phenyl]methyl]ethanesulfonamide

N-[[4-(1-chloroisoquinolin-3-yl)phenyl]methyl]ethanesulfonamide (PubChem CID 22502932) has the molecular formula C18H17ClN2O2S and a molecular weight of 360.87 g/mol. Its IUPAC name is N-[[4-(1-chloroisoquinolin-3-yl)phenyl]methyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[[4-(1-chloroisoquinolin-3-yl)phenyl]methyl]ethanesulfonamide
PubChem CID22502932
Molecular FormulaC18H17ClN2O2S
Molecular Weight360.87 g/mol
Exact Mass360.07
IUPAC NameN-[[4-(1-chloroisoquinolin-3-yl)phenyl]methyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCc1ccc(-c2cc3ccccc3c(Cl)n2)cc1
InChIInChI=1S/C18H17ClN2O2S/c1-2-24(22,23)20-12-13-7-9-14(10-8-13)17-11-15-5-3-4-6-16(15)18(19)21-17/h3-11,20H,2,12H2,1H3
InChIKeyXKUFLOQUTWNGPI-UHFFFAOYSA-N
XLogP3.99
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.87
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[[4-(1-chloroisoquinolin-3-yl)phenyl]methyl]ethanesulfonamide?
The IUPAC name of N-[[4-(1-chloroisoquinolin-3-yl)phenyl]methyl]ethanesulfonamide (CID 22502932) is N-[[4-(1-chloroisoquinolin-3-yl)phenyl]methyl]ethanesulfonamide.
What is the SMILES notation for N-[[4-(1-chloroisoquinolin-3-yl)phenyl]methyl]ethanesulfonamide?
The canonical SMILES for N-[[4-(1-chloroisoquinolin-3-yl)phenyl]methyl]ethanesulfonamide is CCS(=O)(=O)NCc1ccc(-c2cc3ccccc3c(Cl)n2)cc1.
What is the InChIKey of N-[[4-(1-chloroisoquinolin-3-yl)phenyl]methyl]ethanesulfonamide?
The InChIKey is XKUFLOQUTWNGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O2S/c1-2-24(22,23)20-12-13-7-9-14(10-8-13)17-11-15-5-3-4-6-16(15)18(19)21-17/h3-11,20H,2,12H2,1H3.
What are the key properties of N-[[4-(1-chloroisoquinolin-3-yl)phenyl]methyl]ethanesulfonamide?
N-[[4-(1-chloroisoquinolin-3-yl)phenyl]methyl]ethanesulfonamide has a molecular weight of 360.87 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1-chloroisoquinolin-3-yl)phenyl]methyl]ethanesulfonamide is sourced from PubChem (CID 22502932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).