(3S,4S)-4-[[4-methoxy-3-[(3-methylphenyl)methoxy]phenyl]methylamino]-1,1-dioxothiolan-3-ol

C20H25NO5S — CID 39794150

IUPAC(3S,4S)-4-[[4-methoxy-3-[(3-methylphenyl)methoxy]phenyl]methylamino]-1,1-dioxothiolan-3-ol
SMILESCOc1ccc(CN[C@@H]2CS(=O)(=O)C[C@H]2O)cc1OCc1cccc(C)c1
InChIInChI=1S/C20H25NO5S/c1-14-4-3-5-16(8-14)11-26-20-9-15(6-7-19(20)25-2)10-21-17-12-27(23,24)13-18(17)22/h3-9,17-18,21-22H,10-13H2,1-2H3/t17-,18-/m1/s1
InChIKeyARMCHVNLQVUZQF-QZTJIDSGSA-N
MW391.49 g/mol
LogP1.83
Rot. Bonds7

About (3S,4S)-4-[[4-methoxy-3-[(3-methylphenyl)methoxy]phenyl]methylamino]-1,1-dioxothiolan-3-ol

(3S,4S)-4-[[4-methoxy-3-[(3-methylphenyl)methoxy]phenyl]methylamino]-1,1-dioxothiolan-3-ol (PubChem CID 39794150) has the molecular formula C20H25NO5S and a molecular weight of 391.49 g/mol. Its IUPAC name is (3S,4S)-4-[[4-methoxy-3-[(3-methylphenyl)methoxy]phenyl]methylamino]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-[[4-methoxy-3-[(3-methylphenyl)methoxy]phenyl]methylamino]-1,1-dioxothiolan-3-ol
PubChem CID39794150
Molecular FormulaC20H25NO5S
Molecular Weight391.49 g/mol
Exact Mass391.15
IUPAC Name(3S,4S)-4-[[4-methoxy-3-[(3-methylphenyl)methoxy]phenyl]methylamino]-1,1-dioxothiolan-3-ol
SMILESCOc1ccc(CN[C@@H]2CS(=O)(=O)C[C@H]2O)cc1OCc1cccc(C)c1
InChIInChI=1S/C20H25NO5S/c1-14-4-3-5-16(8-14)11-26-20-9-15(6-7-19(20)25-2)10-21-17-12-27(23,24)13-18(17)22/h3-9,17-18,21-22H,10-13H2,1-2H3/t17-,18-/m1/s1
InChIKeyARMCHVNLQVUZQF-QZTJIDSGSA-N
XLogP1.83
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S,4S)-4-[[4-methoxy-3-[(3-methylphenyl)methoxy]phenyl]methylamino]-1,1-dioxothiolan-3-ol 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

4-[(3,4-dimethoxyphenyl)methylamino]-1,1-dioxothiolan-3-ol
CID 60665905
(3S,4S)-4-[[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]methylamino]-1,1-dioxothiolan-3-ol
CID 39752348
N-[[4-methoxy-3-[(3-methylphenyl)methoxy]phenyl]methyl]ethanamine
CID 43278774
2-[[4-methoxy-3-[(3-methylphenyl)methoxy]phenyl]methylamino]ethanol
CID 92925113
1-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-N-methylmethanamine;hydrochloride
CID 17293869
(3R,4R)-4-[(3-fluorophenyl)methylamino]-1,1-dioxothiolan-3-ol
CID 51890027
(3S,4S)-4-[(3-ethylsulfanylphenyl)methylamino]-1,1-dioxothiolan-3-ol
CID 167925671
1-benzyl-N-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]piperidin-4-amine;dihydrochloride
CID 17159260
4-[(4-hydroxyphenyl)methylamino]-1,1-dioxothiolan-3-ol
CID 114331750
(2S)-1-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]propan-2-ol
CID 51560581
4-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid
CID 20987225
(3S,4S)-4-hydroxy-1-[[4-methoxy-3-[(3-methylphenyl)methoxy]phenyl]methyl]piperidine-3-carboxylic acid
CID 134702196

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[[4-methoxy-3-[(3-methylphenyl)methoxy]phenyl]methylamino]-1,1-dioxothiolan-3-ol?
The IUPAC name of (3S,4S)-4-[[4-methoxy-3-[(3-methylphenyl)methoxy]phenyl]methylamino]-1,1-dioxothiolan-3-ol (CID 39794150) is (3S,4S)-4-[[4-methoxy-3-[(3-methylphenyl)methoxy]phenyl]methylamino]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for (3S,4S)-4-[[4-methoxy-3-[(3-methylphenyl)methoxy]phenyl]methylamino]-1,1-dioxothiolan-3-ol?
The canonical SMILES for (3S,4S)-4-[[4-methoxy-3-[(3-methylphenyl)methoxy]phenyl]methylamino]-1,1-dioxothiolan-3-ol is COc1ccc(CN[C@@H]2CS(=O)(=O)C[C@H]2O)cc1OCc1cccc(C)c1.
What is the InChIKey of (3S,4S)-4-[[4-methoxy-3-[(3-methylphenyl)methoxy]phenyl]methylamino]-1,1-dioxothiolan-3-ol?
The InChIKey is ARMCHVNLQVUZQF-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H25NO5S/c1-14-4-3-5-16(8-14)11-26-20-9-15(6-7-19(20)25-2)10-21-17-12-27(23,24)13-18(17)22/h3-9,17-18,21-22H,10-13H2,1-2H3/t17-,18-/m1/s1.
What are the key properties of (3S,4S)-4-[[4-methoxy-3-[(3-methylphenyl)methoxy]phenyl]methylamino]-1,1-dioxothiolan-3-ol?
(3S,4S)-4-[[4-methoxy-3-[(3-methylphenyl)methoxy]phenyl]methylamino]-1,1-dioxothiolan-3-ol has a molecular weight of 391.49 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[[4-methoxy-3-[(3-methylphenyl)methoxy]phenyl]methylamino]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 39794150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).