N-[4-[(2S)-3-[2-(3,4-dimethylphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide

C20H28N2O4S — CID 25107695

IUPACN-[4-[(2S)-3-[2-(3,4-dimethylphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide
SMILESCc1ccc(CCNC[C@H](O)COc2ccc(NS(C)(=O)=O)cc2)cc1C
InChIInChI=1S/C20H28N2O4S/c1-15-4-5-17(12-16(15)2)10-11-21-13-19(23)14-26-20-8-6-18(7-9-20)22-27(3,24)25/h4-9,12,19,21-23H,10-11,13-14H2,1-3H3/t19-/m0/s1
InChIKeyYSMYHFYQNPTSTR-IBGZPJMESA-N
MW392.52 g/mol
LogP2.25
Rot. Bonds10

About N-[4-[(2S)-3-[2-(3,4-dimethylphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide

N-[4-[(2S)-3-[2-(3,4-dimethylphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide (PubChem CID 25107695) has the molecular formula C20H28N2O4S and a molecular weight of 392.52 g/mol. Its IUPAC name is N-[4-[(2S)-3-[2-(3,4-dimethylphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(2S)-3-[2-(3,4-dimethylphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide
PubChem CID25107695
Molecular FormulaC20H28N2O4S
Molecular Weight392.52 g/mol
Exact Mass392.18
IUPAC NameN-[4-[(2S)-3-[2-(3,4-dimethylphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide
SMILESCc1ccc(CCNC[C@H](O)COc2ccc(NS(C)(=O)=O)cc2)cc1C
InChIInChI=1S/C20H28N2O4S/c1-15-4-5-17(12-16(15)2)10-11-21-13-19(23)14-26-20-8-6-18(7-9-20)22-27(3,24)25/h4-9,12,19,21-23H,10-11,13-14H2,1-3H3/t19-/m0/s1
InChIKeyYSMYHFYQNPTSTR-IBGZPJMESA-N
XLogP2.25
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-3-[2-(3,4-dimethylphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(2S)-3-[2-(3,4-dimethylphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide (CID 25107695) is N-[4-[(2S)-3-[2-(3,4-dimethylphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(2S)-3-[2-(3,4-dimethylphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(2S)-3-[2-(3,4-dimethylphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide is Cc1ccc(CCNC[C@H](O)COc2ccc(NS(C)(=O)=O)cc2)cc1C.
What is the InChIKey of N-[4-[(2S)-3-[2-(3,4-dimethylphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
The InChIKey is YSMYHFYQNPTSTR-IBGZPJMESA-N. The full InChI is InChI=1S/C20H28N2O4S/c1-15-4-5-17(12-16(15)2)10-11-21-13-19(23)14-26-20-8-6-18(7-9-20)22-27(3,24)25/h4-9,12,19,21-23H,10-11,13-14H2,1-3H3/t19-/m0/s1.
What are the key properties of N-[4-[(2S)-3-[2-(3,4-dimethylphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
N-[4-[(2S)-3-[2-(3,4-dimethylphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide has a molecular weight of 392.52 g/mol, XLogP of 2.25, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-3-[2-(3,4-dimethylphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide is sourced from PubChem (CID 25107695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).