3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzamide

C26H28N2O4S — CID 26979300

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzamide
SMILESCc1ccccc1OCCN(C)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C26H28N2O4S/c1-20-8-3-6-13-25(20)32-17-16-27(2)26(29)22-11-7-12-24(18-22)33(30,31)28-15-14-21-9-4-5-10-23(21)19-28/h3-13,18H,14-17,19H2,1-2H3
InChIKeyMROKSFQVVYOUDY-UHFFFAOYSA-N
MW464.59 g/mol
LogP3.89
Rot. Bonds7

About 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzamide

3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzamide (PubChem CID 26979300) has the molecular formula C26H28N2O4S and a molecular weight of 464.59 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzamide.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzamide
PubChem CID26979300
Molecular FormulaC26H28N2O4S
Molecular Weight464.59 g/mol
Exact Mass464.18
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzamide
SMILESCc1ccccc1OCCN(C)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C26H28N2O4S/c1-20-8-3-6-13-25(20)32-17-16-27(2)26(29)22-11-7-12-24(18-22)33(30,31)28-15-14-21-9-4-5-10-23(21)19-28/h3-13,18H,14-17,19H2,1-2H3
InChIKeyMROKSFQVVYOUDY-UHFFFAOYSA-N
XLogP3.89
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methyl-N-(2-methylbutyl)benzamide
CID 86934033
3-[cyclohexyl(methyl)sulfamoyl]-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzamide
CID 46508301
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N,N-diethylbenzamide
CID 17418791
N-[(4-cyanophenyl)methyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methylbenzamide
CID 39858935
3-(azepan-1-ylsulfonyl)-N-methyl-N-(2-phenoxyethyl)benzamide
CID 31213484
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-ethyl-N-(2-methylprop-2-enyl)benzamide
CID 31831964
N-methyl-N-[2-(2-methylphenoxy)ethyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 18120203
3-cyano-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzamide
CID 18120132
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 4244240
N-butyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 26590878
[2-(4-methylphenyl)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 23761535
[2-(methylamino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 8664295

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzamide?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzamide (CID 26979300) is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzamide.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzamide?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzamide is Cc1ccccc1OCCN(C)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzamide?
The InChIKey is MROKSFQVVYOUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4S/c1-20-8-3-6-13-25(20)32-17-16-27(2)26(29)22-11-7-12-24(18-22)33(30,31)28-15-14-21-9-4-5-10-23(21)19-28/h3-13,18H,14-17,19H2,1-2H3.
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzamide?
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzamide has a molecular weight of 464.59 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzamide is sourced from PubChem (CID 26979300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).