N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[2-(dimethylamino)ethyl-methylsulfamoyl]phenoxy]acetamide

C25H36N4O5S — CID 123353082

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[2-(dimethylamino)ethyl-methylsulfamoyl]phenoxy]acetamide
SMILESCN(C)CCN(C)S(=O)(=O)c1ccccc1OCC(=O)NCC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C25H36N4O5S/c1-27(2)14-15-28(3)35(32,33)24-11-7-6-10-23(24)34-19-25(31)26-16-22(30)18-29-13-12-20-8-4-5-9-21(20)17-29/h4-11,22,30H,12-19H2,1-3H3,(H,26,31)
InChIKeyMHFLSYRBCWJBGI-UHFFFAOYSA-N
MW504.65 g/mol
LogP0.78
Rot. Bonds12

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[2-(dimethylamino)ethyl-methylsulfamoyl]phenoxy]acetamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[2-(dimethylamino)ethyl-methylsulfamoyl]phenoxy]acetamide (PubChem CID 123353082) has the molecular formula C25H36N4O5S and a molecular weight of 504.65 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[2-(dimethylamino)ethyl-methylsulfamoyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[2-(dimethylamino)ethyl-methylsulfamoyl]phenoxy]acetamide
PubChem CID123353082
Molecular FormulaC25H36N4O5S
Molecular Weight504.65 g/mol
Exact Mass504.24
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[2-(dimethylamino)ethyl-methylsulfamoyl]phenoxy]acetamide
SMILESCN(C)CCN(C)S(=O)(=O)c1ccccc1OCC(=O)NCC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C25H36N4O5S/c1-27(2)14-15-28(3)35(32,33)24-11-7-6-10-23(24)34-19-25(31)26-16-22(30)18-29-13-12-20-8-4-5-9-21(20)17-29/h4-11,22,30H,12-19H2,1-3H3,(H,26,31)
InChIKeyMHFLSYRBCWJBGI-UHFFFAOYSA-N
XLogP0.78
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.65
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2R)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-[2-(dimethylsulfamoyl)phenoxy]acetamide
CID 76902417
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-methoxyphenoxy)acetamide
CID 90328740
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-phenoxyacetamide
CID 90328743
N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[(3S)-piperidin-3-yl]phenoxy]acetamide
CID 118547138
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[4-(1-hydroxyethylamino)-3-pyridinyl]oxy]acetamide
CID 138482577
N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(methanesulfonamido)-2-(1-propan-2-ylpiperidin-3-yl)phenoxy]acetamide
CID 118547142
N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-3-yl)-3-(methylsulfonylmethyl)phenoxy]acetamide
CID 118547120
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide
CID 123195836
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)propyl]-2-[2-(dimethylsulfamoyl)-3-(4-methylpiperazin-1-yl)phenoxy]acetamide
CID 123572260
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carboxamide
CID 123265124
N-[(2R)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)oxy]acetamide
CID 76902418
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;sulfane
CID 162003399

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[2-(dimethylamino)ethyl-methylsulfamoyl]phenoxy]acetamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[2-(dimethylamino)ethyl-methylsulfamoyl]phenoxy]acetamide (CID 123353082) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[2-(dimethylamino)ethyl-methylsulfamoyl]phenoxy]acetamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[2-(dimethylamino)ethyl-methylsulfamoyl]phenoxy]acetamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[2-(dimethylamino)ethyl-methylsulfamoyl]phenoxy]acetamide is CN(C)CCN(C)S(=O)(=O)c1ccccc1OCC(=O)NCC(O)CN1CCc2ccccc2C1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[2-(dimethylamino)ethyl-methylsulfamoyl]phenoxy]acetamide?
The InChIKey is MHFLSYRBCWJBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O5S/c1-27(2)14-15-28(3)35(32,33)24-11-7-6-10-23(24)34-19-25(31)26-16-22(30)18-29-13-12-20-8-4-5-9-21(20)17-29/h4-11,22,30H,12-19H2,1-3H3,(H,26,31).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[2-(dimethylamino)ethyl-methylsulfamoyl]phenoxy]acetamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[2-(dimethylamino)ethyl-methylsulfamoyl]phenoxy]acetamide has a molecular weight of 504.65 g/mol, XLogP of 0.78, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[2-(dimethylamino)ethyl-methylsulfamoyl]phenoxy]acetamide is sourced from PubChem (CID 123353082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).