(3S,4S)-4-[[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]methylamino]-1,1-dioxothiolan-3-ol

C19H22FNO5S — CID 39752348

IUPAC(3S,4S)-4-[[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]methylamino]-1,1-dioxothiolan-3-ol
SMILESCOc1ccc(CN[C@@H]2CS(=O)(=O)C[C@H]2O)cc1OCc1ccccc1F
InChIInChI=1S/C19H22FNO5S/c1-25-18-7-6-13(9-21-16-11-27(23,24)12-17(16)22)8-19(18)26-10-14-4-2-3-5-15(14)20/h2-8,16-17,21-22H,9-12H2,1H3/t16-,17-/m1/s1
InChIKeyOMIDRVWNZLEFDX-IAGOWNOFSA-N
MW395.45 g/mol
LogP1.66
Rot. Bonds7

About (3S,4S)-4-[[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]methylamino]-1,1-dioxothiolan-3-ol

(3S,4S)-4-[[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]methylamino]-1,1-dioxothiolan-3-ol (PubChem CID 39752348) has the molecular formula C19H22FNO5S and a molecular weight of 395.45 g/mol. Its IUPAC name is (3S,4S)-4-[[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]methylamino]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-[[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]methylamino]-1,1-dioxothiolan-3-ol
PubChem CID39752348
Molecular FormulaC19H22FNO5S
Molecular Weight395.45 g/mol
Exact Mass395.12
IUPAC Name(3S,4S)-4-[[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]methylamino]-1,1-dioxothiolan-3-ol
SMILESCOc1ccc(CN[C@@H]2CS(=O)(=O)C[C@H]2O)cc1OCc1ccccc1F
InChIInChI=1S/C19H22FNO5S/c1-25-18-7-6-13(9-21-16-11-27(23,24)12-17(16)22)8-19(18)26-10-14-4-2-3-5-15(14)20/h2-8,16-17,21-22H,9-12H2,1H3/t16-,17-/m1/s1
InChIKeyOMIDRVWNZLEFDX-IAGOWNOFSA-N
XLogP1.66
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S,4S)-4-[[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]methylamino]-1,1-dioxothiolan-3-ol with MolForge

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Related Compounds

4-[(3,4-dimethoxyphenyl)methylamino]-1,1-dioxothiolan-3-ol
CID 60665905
(3S,4S)-4-[[4-methoxy-3-[(3-methylphenyl)methoxy]phenyl]methylamino]-1,1-dioxothiolan-3-ol
CID 39794150
(3R,4R)-4-[(3-fluorophenyl)methylamino]-1,1-dioxothiolan-3-ol
CID 51890027
1-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-N-[(2-methoxyphenyl)methyl]methanamine
CID 17208030
3-[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]propan-1-amine
CID 170879087
N-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-piperidin-4-ylmethanamine;dihydrochloride
CID 17155047
1-(4-fluorophenyl)-N-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]methanamine;hydrochloride
CID 17292737
4-[(2-ethylphenyl)methylamino]-1,1-dioxothiolan-3-ol
CID 64681377
N-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 834225
4-[(4-hydroxyphenyl)methylamino]-1,1-dioxothiolan-3-ol
CID 114331750
N-[(2-chlorophenyl)methyl]-1-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methanamine;hydrochloride
CID 17289780
N'-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine
CID 4720357

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]methylamino]-1,1-dioxothiolan-3-ol?
The IUPAC name of (3S,4S)-4-[[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]methylamino]-1,1-dioxothiolan-3-ol (CID 39752348) is (3S,4S)-4-[[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]methylamino]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for (3S,4S)-4-[[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]methylamino]-1,1-dioxothiolan-3-ol?
The canonical SMILES for (3S,4S)-4-[[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]methylamino]-1,1-dioxothiolan-3-ol is COc1ccc(CN[C@@H]2CS(=O)(=O)C[C@H]2O)cc1OCc1ccccc1F.
What is the InChIKey of (3S,4S)-4-[[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]methylamino]-1,1-dioxothiolan-3-ol?
The InChIKey is OMIDRVWNZLEFDX-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H22FNO5S/c1-25-18-7-6-13(9-21-16-11-27(23,24)12-17(16)22)8-19(18)26-10-14-4-2-3-5-15(14)20/h2-8,16-17,21-22H,9-12H2,1H3/t16-,17-/m1/s1.
What are the key properties of (3S,4S)-4-[[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]methylamino]-1,1-dioxothiolan-3-ol?
(3S,4S)-4-[[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]methylamino]-1,1-dioxothiolan-3-ol has a molecular weight of 395.45 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]methylamino]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 39752348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).