N-[(2S)-1-isoquinolin-5-yloxypropan-2-yl]-2,4,6-trimethylbenzenesulfonamide

C21H24N2O3S — CID 11545475

IUPACN-[(2S)-1-isoquinolin-5-yloxypropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H](C)COc2cccc3cnccc23)c(C)c1
InChIInChI=1S/C21H24N2O3S/c1-14-10-15(2)21(16(3)11-14)27(24,25)23-17(4)13-26-20-7-5-6-18-12-22-9-8-19(18)20/h5-12,17,23H,13H2,1-4H3/t17-/m0/s1
InChIKeyOCRMAGPEGNZOMP-KRWDZBQOSA-N
MW384.50 g/mol
LogP3.91
Rot. Bonds6

About N-[(2S)-1-isoquinolin-5-yloxypropan-2-yl]-2,4,6-trimethylbenzenesulfonamide

N-[(2S)-1-isoquinolin-5-yloxypropan-2-yl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 11545475) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is N-[(2S)-1-isoquinolin-5-yloxypropan-2-yl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-isoquinolin-5-yloxypropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID11545475
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC NameN-[(2S)-1-isoquinolin-5-yloxypropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H](C)COc2cccc3cnccc23)c(C)c1
InChIInChI=1S/C21H24N2O3S/c1-14-10-15(2)21(16(3)11-14)27(24,25)23-17(4)13-26-20-7-5-6-18-12-22-9-8-19(18)20/h5-12,17,23H,13H2,1-4H3/t17-/m0/s1
InChIKeyOCRMAGPEGNZOMP-KRWDZBQOSA-N
XLogP3.91
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-1-isoquinolin-5-yloxypropan-2-yl]-2,4,6-trimethylbenzenesulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-isoquinolin-5-yloxypropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[(2S)-1-isoquinolin-5-yloxypropan-2-yl]-2,4,6-trimethylbenzenesulfonamide (CID 11545475) is N-[(2S)-1-isoquinolin-5-yloxypropan-2-yl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-1-isoquinolin-5-yloxypropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-1-isoquinolin-5-yloxypropan-2-yl]-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)N[C@@H](C)COc2cccc3cnccc23)c(C)c1.
What is the InChIKey of N-[(2S)-1-isoquinolin-5-yloxypropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is OCRMAGPEGNZOMP-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-14-10-15(2)21(16(3)11-14)27(24,25)23-17(4)13-26-20-7-5-6-18-12-22-9-8-19(18)20/h5-12,17,23H,13H2,1-4H3/t17-/m0/s1.
What are the key properties of N-[(2S)-1-isoquinolin-5-yloxypropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
N-[(2S)-1-isoquinolin-5-yloxypropan-2-yl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 384.50 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-isoquinolin-5-yloxypropan-2-yl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 11545475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).