N-[1-(4-tert-butylphenyl)-2-hydroxyethyl]-N-methylisoquinoline-5-sulfonamide

C22H26N2O3S — CID 138006046

IUPACN-[1-(4-tert-butylphenyl)-2-hydroxyethyl]-N-methylisoquinoline-5-sulfonamide
SMILESCN(C(CO)c1ccc(C(C)(C)C)cc1)S(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C22H26N2O3S/c1-22(2,3)18-10-8-16(9-11-18)20(15-25)24(4)28(26,27)21-7-5-6-17-14-23-13-12-19(17)21/h5-14,20,25H,15H2,1-4H3
InChIKeyAMVUXMUOJNWRRB-UHFFFAOYSA-N
MW398.53 g/mol
LogP3.89
Rot. Bonds5

About N-[1-(4-tert-butylphenyl)-2-hydroxyethyl]-N-methylisoquinoline-5-sulfonamide

N-[1-(4-tert-butylphenyl)-2-hydroxyethyl]-N-methylisoquinoline-5-sulfonamide (PubChem CID 138006046) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is N-[1-(4-tert-butylphenyl)-2-hydroxyethyl]-N-methylisoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-[1-(4-tert-butylphenyl)-2-hydroxyethyl]-N-methylisoquinoline-5-sulfonamide
PubChem CID138006046
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC NameN-[1-(4-tert-butylphenyl)-2-hydroxyethyl]-N-methylisoquinoline-5-sulfonamide
SMILESCN(C(CO)c1ccc(C(C)(C)C)cc1)S(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C22H26N2O3S/c1-22(2,3)18-10-8-16(9-11-18)20(15-25)24(4)28(26,27)21-7-5-6-17-14-23-13-12-19(17)21/h5-14,20,25H,15H2,1-4H3
InChIKeyAMVUXMUOJNWRRB-UHFFFAOYSA-N
XLogP3.89
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-hydroxy-1-(2-methoxyphenyl)ethyl]-N-methylisoquinoline-5-sulfonamide
CID 138006042
N-(2-chloroethyl)-N-methylisoquinoline-5-sulfonamide
CID 63396436
N-(3-amino-2,2-dimethylpropyl)-N-methylisoquinoline-5-sulfonamide
CID 79646274
methyl 2-[isoquinolin-5-ylsulfonyl(methyl)amino]acetate
CID 43624250
N-hexyl-N-(1-hydroxyhexan-2-yl)isoquinoline-5-sulfonamide
CID 21278295
N-methyl-N-pyridin-2-ylisoquinoline-5-sulfonamide
CID 23740061
N-(3-hydroxy-2,2-dimethylpropyl)isoquinoline-5-sulfonamide
CID 115363092
N-methyl-N-piperidin-4-ylisoquinoline-5-sulfonamide
CID 43606886
N-benzyl-N-(2-hydroxy-2-methylbutyl)isoquinoline-5-sulfonamide
CID 126792069
(2R)-2-(isoquinolin-5-ylsulfonylamino)propanoic acid
CID 54991574
N-(4-aminobutyl)-N-hexylisoquinoline-5-sulfonamide
CID 14326788
N-(3-aminopropyl)-N-hexylisoquinoline-5-sulfonamide
CID 14326787

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-tert-butylphenyl)-2-hydroxyethyl]-N-methylisoquinoline-5-sulfonamide?
The IUPAC name of N-[1-(4-tert-butylphenyl)-2-hydroxyethyl]-N-methylisoquinoline-5-sulfonamide (CID 138006046) is N-[1-(4-tert-butylphenyl)-2-hydroxyethyl]-N-methylisoquinoline-5-sulfonamide.
What is the SMILES notation for N-[1-(4-tert-butylphenyl)-2-hydroxyethyl]-N-methylisoquinoline-5-sulfonamide?
The canonical SMILES for N-[1-(4-tert-butylphenyl)-2-hydroxyethyl]-N-methylisoquinoline-5-sulfonamide is CN(C(CO)c1ccc(C(C)(C)C)cc1)S(=O)(=O)c1cccc2cnccc12.
What is the InChIKey of N-[1-(4-tert-butylphenyl)-2-hydroxyethyl]-N-methylisoquinoline-5-sulfonamide?
The InChIKey is AMVUXMUOJNWRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-22(2,3)18-10-8-16(9-11-18)20(15-25)24(4)28(26,27)21-7-5-6-17-14-23-13-12-19(17)21/h5-14,20,25H,15H2,1-4H3.
What are the key properties of N-[1-(4-tert-butylphenyl)-2-hydroxyethyl]-N-methylisoquinoline-5-sulfonamide?
N-[1-(4-tert-butylphenyl)-2-hydroxyethyl]-N-methylisoquinoline-5-sulfonamide has a molecular weight of 398.53 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-tert-butylphenyl)-2-hydroxyethyl]-N-methylisoquinoline-5-sulfonamide is sourced from PubChem (CID 138006046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).