N-[2-hydroxy-1-(2-methoxyphenyl)ethyl]-N-methylisoquinoline-5-sulfonamide

C19H20N2O4S — CID 138006042

IUPACN-[2-hydroxy-1-(2-methoxyphenyl)ethyl]-N-methylisoquinoline-5-sulfonamide
SMILESCOc1ccccc1C(CO)N(C)S(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C19H20N2O4S/c1-21(17(13-22)16-7-3-4-8-18(16)25-2)26(23,24)19-9-5-6-14-12-20-11-10-15(14)19/h3-12,17,22H,13H2,1-2H3
InChIKeyVVXMWVNATLZOME-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.60
Rot. Bonds6

About N-[2-hydroxy-1-(2-methoxyphenyl)ethyl]-N-methylisoquinoline-5-sulfonamide

N-[2-hydroxy-1-(2-methoxyphenyl)ethyl]-N-methylisoquinoline-5-sulfonamide (PubChem CID 138006042) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is N-[2-hydroxy-1-(2-methoxyphenyl)ethyl]-N-methylisoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-[2-hydroxy-1-(2-methoxyphenyl)ethyl]-N-methylisoquinoline-5-sulfonamide
PubChem CID138006042
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC NameN-[2-hydroxy-1-(2-methoxyphenyl)ethyl]-N-methylisoquinoline-5-sulfonamide
SMILESCOc1ccccc1C(CO)N(C)S(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C19H20N2O4S/c1-21(17(13-22)16-7-3-4-8-18(16)25-2)26(23,24)19-9-5-6-14-12-20-11-10-15(14)19/h3-12,17,22H,13H2,1-2H3
InChIKeyVVXMWVNATLZOME-UHFFFAOYSA-N
XLogP2.60
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(4-tert-butylphenyl)-2-hydroxyethyl]-N-methylisoquinoline-5-sulfonamide
CID 138006046
methyl 2-[isoquinolin-5-ylsulfonyl(methyl)amino]acetate
CID 43624250
N-[(2,6-dimethoxyphenyl)methyl]isoquinoline-5-sulfonamide
CID 25036128
N-[(2-methoxyphenyl)methyl]isoquinoline-5-sulfonamide;hydrochloride
CID 16846036
N-(2-chloroethyl)-N-methylisoquinoline-5-sulfonamide
CID 63396436
N-hexyl-N-(1-hydroxyhexan-2-yl)isoquinoline-5-sulfonamide
CID 21278295
[isoquinolin-5-yl-(2-methoxyphenyl)methyl]hydrazine
CID 105191223
N-methyl-N-pyridin-2-ylisoquinoline-5-sulfonamide
CID 23740061
N-(3-amino-2,2-dimethylpropyl)-N-methylisoquinoline-5-sulfonamide
CID 79646274
N-methyl-N-propan-2-ylnaphthalene-1-sulfonamide
CID 21131549
N-[2-[isoquinolin-5-ylsulfonyl(methyl)amino]cyclohexyl]isoquinoline-5-sulfonamide
CID 67873381
(2S)-N-isoquinolin-5-ylsulfonyl-2-methoxypropanamide
CID 95304570

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-1-(2-methoxyphenyl)ethyl]-N-methylisoquinoline-5-sulfonamide?
The IUPAC name of N-[2-hydroxy-1-(2-methoxyphenyl)ethyl]-N-methylisoquinoline-5-sulfonamide (CID 138006042) is N-[2-hydroxy-1-(2-methoxyphenyl)ethyl]-N-methylisoquinoline-5-sulfonamide.
What is the SMILES notation for N-[2-hydroxy-1-(2-methoxyphenyl)ethyl]-N-methylisoquinoline-5-sulfonamide?
The canonical SMILES for N-[2-hydroxy-1-(2-methoxyphenyl)ethyl]-N-methylisoquinoline-5-sulfonamide is COc1ccccc1C(CO)N(C)S(=O)(=O)c1cccc2cnccc12.
What is the InChIKey of N-[2-hydroxy-1-(2-methoxyphenyl)ethyl]-N-methylisoquinoline-5-sulfonamide?
The InChIKey is VVXMWVNATLZOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-21(17(13-22)16-7-3-4-8-18(16)25-2)26(23,24)19-9-5-6-14-12-20-11-10-15(14)19/h3-12,17,22H,13H2,1-2H3.
What are the key properties of N-[2-hydroxy-1-(2-methoxyphenyl)ethyl]-N-methylisoquinoline-5-sulfonamide?
N-[2-hydroxy-1-(2-methoxyphenyl)ethyl]-N-methylisoquinoline-5-sulfonamide has a molecular weight of 372.45 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-1-(2-methoxyphenyl)ethyl]-N-methylisoquinoline-5-sulfonamide is sourced from PubChem (CID 138006042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).