1-(2-amino-5-phenoxyphenyl)sulfanyl-1-(3-fluoro-4-methoxyphenyl)propan-2-ol

C22H22FNO3S — CID 57288416

IUPAC1-(2-amino-5-phenoxyphenyl)sulfanyl-1-(3-fluoro-4-methoxyphenyl)propan-2-ol
SMILESCOc1ccc(C(Sc2cc(Oc3ccccc3)ccc2N)C(C)O)cc1F
InChIInChI=1S/C22H22FNO3S/c1-14(25)22(15-8-11-20(26-2)18(23)12-15)28-21-13-17(9-10-19(21)24)27-16-6-4-3-5-7-16/h3-14,22,25H,24H2,1-2H3
InChIKeyAGXRBMOYHXZWCM-UHFFFAOYSA-N
MW399.49 g/mol
LogP5.42
Rot. Bonds7

About 1-(2-amino-5-phenoxyphenyl)sulfanyl-1-(3-fluoro-4-methoxyphenyl)propan-2-ol

1-(2-amino-5-phenoxyphenyl)sulfanyl-1-(3-fluoro-4-methoxyphenyl)propan-2-ol (PubChem CID 57288416) has the molecular formula C22H22FNO3S and a molecular weight of 399.49 g/mol. Its IUPAC name is 1-(2-amino-5-phenoxyphenyl)sulfanyl-1-(3-fluoro-4-methoxyphenyl)propan-2-ol.

Molecular Properties

Compound Name1-(2-amino-5-phenoxyphenyl)sulfanyl-1-(3-fluoro-4-methoxyphenyl)propan-2-ol
PubChem CID57288416
Molecular FormulaC22H22FNO3S
Molecular Weight399.49 g/mol
Exact Mass399.13
IUPAC Name1-(2-amino-5-phenoxyphenyl)sulfanyl-1-(3-fluoro-4-methoxyphenyl)propan-2-ol
SMILESCOc1ccc(C(Sc2cc(Oc3ccccc3)ccc2N)C(C)O)cc1F
InChIInChI=1S/C22H22FNO3S/c1-14(25)22(15-8-11-20(26-2)18(23)12-15)28-21-13-17(9-10-19(21)24)27-16-6-4-3-5-7-16/h3-14,22,25H,24H2,1-2H3
InChIKeyAGXRBMOYHXZWCM-UHFFFAOYSA-N
XLogP5.42
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-phenoxyphenyl)sulfanyl-1-(3-fluoro-4-methoxyphenyl)propan-2-ol?
The IUPAC name of 1-(2-amino-5-phenoxyphenyl)sulfanyl-1-(3-fluoro-4-methoxyphenyl)propan-2-ol (CID 57288416) is 1-(2-amino-5-phenoxyphenyl)sulfanyl-1-(3-fluoro-4-methoxyphenyl)propan-2-ol.
What is the SMILES notation for 1-(2-amino-5-phenoxyphenyl)sulfanyl-1-(3-fluoro-4-methoxyphenyl)propan-2-ol?
The canonical SMILES for 1-(2-amino-5-phenoxyphenyl)sulfanyl-1-(3-fluoro-4-methoxyphenyl)propan-2-ol is COc1ccc(C(Sc2cc(Oc3ccccc3)ccc2N)C(C)O)cc1F.
What is the InChIKey of 1-(2-amino-5-phenoxyphenyl)sulfanyl-1-(3-fluoro-4-methoxyphenyl)propan-2-ol?
The InChIKey is AGXRBMOYHXZWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO3S/c1-14(25)22(15-8-11-20(26-2)18(23)12-15)28-21-13-17(9-10-19(21)24)27-16-6-4-3-5-7-16/h3-14,22,25H,24H2,1-2H3.
What are the key properties of 1-(2-amino-5-phenoxyphenyl)sulfanyl-1-(3-fluoro-4-methoxyphenyl)propan-2-ol?
1-(2-amino-5-phenoxyphenyl)sulfanyl-1-(3-fluoro-4-methoxyphenyl)propan-2-ol has a molecular weight of 399.49 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-5-phenoxyphenyl)sulfanyl-1-(3-fluoro-4-methoxyphenyl)propan-2-ol is sourced from PubChem (CID 57288416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).