N-(2-chloroethyl)-N-methylisoquinoline-5-sulfonamide

C12H13ClN2O2S — CID 63396436

IUPACN-(2-chloroethyl)-N-methylisoquinoline-5-sulfonamide
SMILESCN(CCCl)S(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C12H13ClN2O2S/c1-15(8-6-13)18(16,17)12-4-2-3-10-9-14-7-5-11(10)12/h2-5,7,9H,6,8H2,1H3
InChIKeyLBHVQRPKIQXKAW-UHFFFAOYSA-N
MW284.77 g/mol
LogP2.09
Rot. Bonds4

About N-(2-chloroethyl)-N-methylisoquinoline-5-sulfonamide

N-(2-chloroethyl)-N-methylisoquinoline-5-sulfonamide (PubChem CID 63396436) has the molecular formula C12H13ClN2O2S and a molecular weight of 284.77 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-methylisoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-methylisoquinoline-5-sulfonamide
PubChem CID63396436
Molecular FormulaC12H13ClN2O2S
Molecular Weight284.77 g/mol
Exact Mass284.04
IUPAC NameN-(2-chloroethyl)-N-methylisoquinoline-5-sulfonamide
SMILESCN(CCCl)S(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C12H13ClN2O2S/c1-15(8-6-13)18(16,17)12-4-2-3-10-9-14-7-5-11(10)12/h2-5,7,9H,6,8H2,1H3
InChIKeyLBHVQRPKIQXKAW-UHFFFAOYSA-N
XLogP2.09
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[isoquinolin-5-ylsulfonyl(methyl)amino]acetate
CID 43624250
N-(3-amino-2,2-dimethylpropyl)-N-methylisoquinoline-5-sulfonamide
CID 79646274
N-methyl-N-pyridin-2-ylisoquinoline-5-sulfonamide
CID 23740061
N-(2-aminoethyl)-N-cyclobutylisoquinoline-5-sulfonamide
CID 102874432
N-methyl-N-piperidin-4-ylisoquinoline-5-sulfonamide
CID 43606886
N-(4-aminobutyl)-N-hexylisoquinoline-5-sulfonamide
CID 14326788
N-(3-aminopropyl)-N-hexylisoquinoline-5-sulfonamide
CID 14326787
N-(3-amino-2-methylpropyl)-N-propylisoquinoline-5-sulfonamide
CID 14326802
N-[1-(4-tert-butylphenyl)-2-hydroxyethyl]-N-methylisoquinoline-5-sulfonamide
CID 138006046
isoquinoline-5-sulfonamide;trihydrochloride
CID 140968257
N-(2-aminoethyl)-N-methylnaphthalene-1-sulfonamide;hydrochloride
CID 174226998
N-hexyl-N-(2-oxobutyl)isoquinoline-5-sulfonamide
CID 21278393

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-methylisoquinoline-5-sulfonamide?
The IUPAC name of N-(2-chloroethyl)-N-methylisoquinoline-5-sulfonamide (CID 63396436) is N-(2-chloroethyl)-N-methylisoquinoline-5-sulfonamide.
What is the SMILES notation for N-(2-chloroethyl)-N-methylisoquinoline-5-sulfonamide?
The canonical SMILES for N-(2-chloroethyl)-N-methylisoquinoline-5-sulfonamide is CN(CCCl)S(=O)(=O)c1cccc2cnccc12.
What is the InChIKey of N-(2-chloroethyl)-N-methylisoquinoline-5-sulfonamide?
The InChIKey is LBHVQRPKIQXKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2S/c1-15(8-6-13)18(16,17)12-4-2-3-10-9-14-7-5-11(10)12/h2-5,7,9H,6,8H2,1H3.
What are the key properties of N-(2-chloroethyl)-N-methylisoquinoline-5-sulfonamide?
N-(2-chloroethyl)-N-methylisoquinoline-5-sulfonamide has a molecular weight of 284.77 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-methylisoquinoline-5-sulfonamide is sourced from PubChem (CID 63396436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).