N-[4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]phenyl]methanesulfonamide

C25H28N2O4S — CID 90335273

IUPACN-[4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)cc1
InChIInChI=1S/C25H28N2O4S/c1-32(29,30)26-23-11-9-20(10-12-23)21-7-4-8-25(15-21)31-18-24(28)17-27-14-13-19-5-2-3-6-22(19)16-27/h2-12,15,24,26,28H,13-14,16-18H2,1H3
InChIKeyFIJYCWXTANQMEY-UHFFFAOYSA-N
MW452.58 g/mol
LogP3.52
Rot. Bonds8

About N-[4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]phenyl]methanesulfonamide

N-[4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]phenyl]methanesulfonamide (PubChem CID 90335273) has the molecular formula C25H28N2O4S and a molecular weight of 452.58 g/mol. Its IUPAC name is N-[4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]phenyl]methanesulfonamide
PubChem CID90335273
Molecular FormulaC25H28N2O4S
Molecular Weight452.58 g/mol
Exact Mass452.18
IUPAC NameN-[4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)cc1
InChIInChI=1S/C25H28N2O4S/c1-32(29,30)26-23-11-9-20(10-12-23)21-7-4-8-25(15-21)31-18-24(28)17-27-14-13-19-5-2-3-6-22(19)16-27/h2-12,15,24,26,28H,13-14,16-18H2,1H3
InChIKeyFIJYCWXTANQMEY-UHFFFAOYSA-N
XLogP3.52
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]phenyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-Hydroxymethyl-6-phenyl-6H-benzo[c]chromen-8-yl)-methanesulfonamide
CID 10177869
N-[4-({[2-hydroxy-3-(3-methylphenoxy)propyl]amino}methyl)phenyl]methanesulfonamide
CID 14739889
N-[4-[[(2-hydroxy-3-phenoxypropyl)amino]methyl]phenyl]methanesulfonamide
CID 14739890
N-[4-({2-Hydroxy-3-[4-(2-methoxy-ethyl)-phenoxy]-propylamino}-methyl)-phenyl]-methanesulfonamide
CID 14739891
N-{4-[4-(2-Hydroxy-3-m-tolyloxy-propyl)-piperazin-1-yl]-phenyl}-methanesulfonamide
CID 14739897
1-(Naphthalen-1-yloxy)-3-(4-p-tolylpiperazin-1-yl)propan-2-ol
CID 260314
N-[4-[2-[methyl(2-naphthalen-1-yloxyethyl)amino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide
CID 11113547
N-[4-[2-[2-naphthalen-1-yloxyethyl(prop-2-enyl)amino]ethyl]phenyl]methanesulfonamide
CID 11761673
N-[4-[2-[methyl(2-naphthalen-1-yloxyethyl)amino]ethyl]phenyl]methanesulfonamide
CID 11825487
N-[4-[4-[2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]piperazin-1-yl]phenyl]methanesulfonamide
CID 14739898
N-{4-[4-(2-Hydroxy-3-o-tolyloxy-propyl)-piperazin-1-yl]-phenyl}-methanesulfonamide
CID 14739901
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[4-(dimethylamino)phenyl]phenoxy]propan-2-ol
CID 90335212

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]phenyl]methanesulfonamide (CID 90335273) is N-[4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)cc1.
What is the InChIKey of N-[4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]phenyl]methanesulfonamide?
The InChIKey is FIJYCWXTANQMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4S/c1-32(29,30)26-23-11-9-20(10-12-23)21-7-4-8-25(15-21)31-18-24(28)17-27-14-13-19-5-2-3-6-22(19)16-27/h2-12,15,24,26,28H,13-14,16-18H2,1H3.
What are the key properties of N-[4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]phenyl]methanesulfonamide?
N-[4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]phenyl]methanesulfonamide has a molecular weight of 452.58 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]phenyl]methanesulfonamide is sourced from PubChem (CID 90335273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).