N-[(2,6-dimethoxyphenyl)methyl]isoquinoline-5-sulfonamide

C18H18N2O4S — CID 25036128

IUPACN-[(2,6-dimethoxyphenyl)methyl]isoquinoline-5-sulfonamide
SMILESCOc1cccc(OC)c1CNS(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C18H18N2O4S/c1-23-16-6-4-7-17(24-2)15(16)12-20-25(21,22)18-8-3-5-13-11-19-10-9-14(13)18/h3-11,20H,12H2,1-2H3
InChIKeyOMYIMFYZSOWHDM-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.73
Rot. Bonds6

About N-[(2,6-dimethoxyphenyl)methyl]isoquinoline-5-sulfonamide

N-[(2,6-dimethoxyphenyl)methyl]isoquinoline-5-sulfonamide (PubChem CID 25036128) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is N-[(2,6-dimethoxyphenyl)methyl]isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-[(2,6-dimethoxyphenyl)methyl]isoquinoline-5-sulfonamide
PubChem CID25036128
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC NameN-[(2,6-dimethoxyphenyl)methyl]isoquinoline-5-sulfonamide
SMILESCOc1cccc(OC)c1CNS(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C18H18N2O4S/c1-23-16-6-4-7-17(24-2)15(16)12-20-25(21,22)18-8-3-5-13-11-19-10-9-14(13)18/h3-11,20H,12H2,1-2H3
InChIKeyOMYIMFYZSOWHDM-UHFFFAOYSA-N
XLogP2.73
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-methoxyphenyl)methyl]isoquinoline-5-sulfonamide;hydrochloride
CID 16846036
N-(1H-pyrazol-5-ylmethyl)isoquinoline-5-sulfonamide
CID 61285120
N-(3-hydroxy-2,2-dimethylpropyl)isoquinoline-5-sulfonamide
CID 115363092
N-(3-chloro-4-methoxybutyl)isoquinoline-5-sulfonamide
CID 106245479
N-[(2-chloro-4-fluorophenyl)methyl]isoquinoline-5-sulfonamide
CID 25042474
N-(3-aminopropyl)isoquinoline-5-sulfonamide
CID 14326791
N-(3-hydroxybutyl)isoquinoline-5-sulfonamide
CID 64910604
N-[2-[[2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide
CID 57202541
N-[2-(2-chloroethoxy)ethyl]isoquinoline-5-sulfonamide
CID 65033740
N-[(2-chloro-6-methoxyphenyl)methyl]isoquinolin-5-amine
CID 115742878
N-[2-(2-bromoethoxy)ethyl]isoquinoline-5-sulfonamide
CID 114295991
N-[2-[2-[(4-methoxyphenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide
CID 11177495

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dimethoxyphenyl)methyl]isoquinoline-5-sulfonamide?
The IUPAC name of N-[(2,6-dimethoxyphenyl)methyl]isoquinoline-5-sulfonamide (CID 25036128) is N-[(2,6-dimethoxyphenyl)methyl]isoquinoline-5-sulfonamide.
What is the SMILES notation for N-[(2,6-dimethoxyphenyl)methyl]isoquinoline-5-sulfonamide?
The canonical SMILES for N-[(2,6-dimethoxyphenyl)methyl]isoquinoline-5-sulfonamide is COc1cccc(OC)c1CNS(=O)(=O)c1cccc2cnccc12.
What is the InChIKey of N-[(2,6-dimethoxyphenyl)methyl]isoquinoline-5-sulfonamide?
The InChIKey is OMYIMFYZSOWHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-23-16-6-4-7-17(24-2)15(16)12-20-25(21,22)18-8-3-5-13-11-19-10-9-14(13)18/h3-11,20H,12H2,1-2H3.
What are the key properties of N-[(2,6-dimethoxyphenyl)methyl]isoquinoline-5-sulfonamide?
N-[(2,6-dimethoxyphenyl)methyl]isoquinoline-5-sulfonamide has a molecular weight of 358.42 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-dimethoxyphenyl)methyl]isoquinoline-5-sulfonamide is sourced from PubChem (CID 25036128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).