2-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methylamino]ethanol

C18H20FNO4S — CID 58869142

IUPAC2-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methylamino]ethanol
SMILESO=S(=O)(c1cccc(F)c1)c1ccc2c(c1)O[C@@H](CNCCO)CC2
InChIInChI=1S/C18H20FNO4S/c19-14-2-1-3-16(10-14)25(22,23)17-7-5-13-4-6-15(12-20-8-9-21)24-18(13)11-17/h1-3,5,7,10-11,15,20-21H,4,6,8-9,12H2/t15-/m1/s1
InChIKeyARQJVIFBNPYCIY-OAHLLOKOSA-N
MW365.43 g/mol
LogP1.93
Rot. Bonds6

About 2-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methylamino]ethanol

2-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methylamino]ethanol (PubChem CID 58869142) has the molecular formula C18H20FNO4S and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methylamino]ethanol
PubChem CID58869142
Molecular FormulaC18H20FNO4S
Molecular Weight365.43 g/mol
Exact Mass365.11
IUPAC Name2-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methylamino]ethanol
SMILESO=S(=O)(c1cccc(F)c1)c1ccc2c(c1)O[C@@H](CNCCO)CC2
InChIInChI=1S/C18H20FNO4S/c19-14-2-1-3-16(10-14)25(22,23)17-7-5-13-4-6-15(12-20-8-9-21)24-18(13)11-17/h1-3,5,7,10-11,15,20-21H,4,6,8-9,12H2/t15-/m1/s1
InChIKeyARQJVIFBNPYCIY-OAHLLOKOSA-N
XLogP1.93
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 51.93
H-Bond Donors ≤ 52
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 2-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methylamino]ethanol?
The IUPAC name of 2-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methylamino]ethanol (CID 58869142) is 2-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methylamino]ethanol.
What is the SMILES notation for 2-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methylamino]ethanol?
The canonical SMILES for 2-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methylamino]ethanol is O=S(=O)(c1cccc(F)c1)c1ccc2c(c1)O[C@@H](CNCCO)CC2.
What is the InChIKey of 2-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methylamino]ethanol?
The InChIKey is ARQJVIFBNPYCIY-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H20FNO4S/c19-14-2-1-3-16(10-14)25(22,23)17-7-5-13-4-6-15(12-20-8-9-21)24-18(13)11-17/h1-3,5,7,10-11,15,20-21H,4,6,8-9,12H2/t15-/m1/s1.
What are the key properties of 2-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methylamino]ethanol?
2-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methylamino]ethanol has a molecular weight of 365.43 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methylamino]ethanol is sourced from PubChem (CID 58869142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).