N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]methanesulfonamide

C20H28N3O2S+ — CID 7498460

IUPACN-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]methanesulfonamide
SMILESCN(C)c1ccc([C@@H](CNS(C)(=O)=O)[NH+]2CCc3ccccc3C2)cc1
InChIInChI=1S/C20H27N3O2S/c1-22(2)19-10-8-17(9-11-19)20(14-21-26(3,24)25)23-13-12-16-6-4-5-7-18(16)15-23/h4-11,20-21H,12-15H2,1-3H3/p+1/t20-/m1/s1
InChIKeyLNXBLLVMGMFPKS-HXUWFJFHSA-O
MW374.53 g/mol
LogP0.98
Rot. Bonds6

About N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]methanesulfonamide

N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]methanesulfonamide (PubChem CID 7498460) has the molecular formula C20H28N3O2S+ and a molecular weight of 374.53 g/mol. Its IUPAC name is N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]methanesulfonamide
PubChem CID7498460
Molecular FormulaC20H28N3O2S+
Molecular Weight374.53 g/mol
Exact Mass374.19
IUPAC NameN-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]methanesulfonamide
SMILESCN(C)c1ccc([C@@H](CNS(C)(=O)=O)[NH+]2CCc3ccccc3C2)cc1
InChIInChI=1S/C20H27N3O2S/c1-22(2)19-10-8-17(9-11-19)20(14-21-26(3,24)25)23-13-12-16-6-4-5-7-18(16)15-23/h4-11,20-21H,12-15H2,1-3H3/p+1/t20-/m1/s1
InChIKeyLNXBLLVMGMFPKS-HXUWFJFHSA-O
XLogP0.98
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]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'-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-N-propyloxamide
CID 7645518
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]methanesulfonamide
CID 7498184
ethyl 4-[[(2S)-2-[4-(dimethylamino)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]amino]-4-oxobutanoate
CID 7497721
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]methanesulfonamide
CID 7498461
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]ethanesulfonamide
CID 7498324
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-fluorobenzenesulfonamide
CID 7498049
N-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]ethanesulfonamide
CID 7525676
N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]methanesulfonamide
CID 7498440
1-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]methanesulfonamide
CID 7498375
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-2-methylbenzenesulfonamide
CID 7498408
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-2-fluorobenzenesulfonamide
CID 7498356
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]naphthalene-1-sulfonamide
CID 7498156

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]methanesulfonamide?
The IUPAC name of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]methanesulfonamide (CID 7498460) is N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]methanesulfonamide.
What is the SMILES notation for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]methanesulfonamide?
The canonical SMILES for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]methanesulfonamide is CN(C)c1ccc([C@@H](CNS(C)(=O)=O)[NH+]2CCc3ccccc3C2)cc1.
What is the InChIKey of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]methanesulfonamide?
The InChIKey is LNXBLLVMGMFPKS-HXUWFJFHSA-O. The full InChI is InChI=1S/C20H27N3O2S/c1-22(2)19-10-8-17(9-11-19)20(14-21-26(3,24)25)23-13-12-16-6-4-5-7-18(16)15-23/h4-11,20-21H,12-15H2,1-3H3/p+1/t20-/m1/s1.
What are the key properties of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]methanesulfonamide?
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]methanesulfonamide has a molecular weight of 374.53 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]methanesulfonamide is sourced from PubChem (CID 7498460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).