[(2R,3S,4S)-4-(ethylaminomethyl)-3-[4-(4-fluorophenyl)phenyl]-1-methylsulfonylazetidin-2-yl]methanol

C20H25FN2O3S — CID 54651199

IUPAC[(2R,3S,4S)-4-(ethylaminomethyl)-3-[4-(4-fluorophenyl)phenyl]-1-methylsulfonylazetidin-2-yl]methanol
SMILESCCNC[C@@H]1[C@H](c2ccc(-c3ccc(F)cc3)cc2)[C@H](CO)N1S(C)(=O)=O
InChIInChI=1S/C20H25FN2O3S/c1-3-22-12-18-20(19(13-24)23(18)27(2,25)26)16-6-4-14(5-7-16)15-8-10-17(21)11-9-15/h4-11,18-20,22,24H,3,12-13H2,1-2H3/t18-,19+,20+/m1/s1
InChIKeyIVSMRWMRBRIPIG-AABGKKOBSA-N
MW392.50 g/mol
LogP2.19
Rot. Bonds7

About [(2R,3S,4S)-4-(ethylaminomethyl)-3-[4-(4-fluorophenyl)phenyl]-1-methylsulfonylazetidin-2-yl]methanol

[(2R,3S,4S)-4-(ethylaminomethyl)-3-[4-(4-fluorophenyl)phenyl]-1-methylsulfonylazetidin-2-yl]methanol (PubChem CID 54651199) has the molecular formula C20H25FN2O3S and a molecular weight of 392.50 g/mol. Its IUPAC name is [(2R,3S,4S)-4-(ethylaminomethyl)-3-[4-(4-fluorophenyl)phenyl]-1-methylsulfonylazetidin-2-yl]methanol.

Molecular Properties

Compound Name[(2R,3S,4S)-4-(ethylaminomethyl)-3-[4-(4-fluorophenyl)phenyl]-1-methylsulfonylazetidin-2-yl]methanol
PubChem CID54651199
Molecular FormulaC20H25FN2O3S
Molecular Weight392.50 g/mol
Exact Mass392.16
IUPAC Name[(2R,3S,4S)-4-(ethylaminomethyl)-3-[4-(4-fluorophenyl)phenyl]-1-methylsulfonylazetidin-2-yl]methanol
SMILESCCNC[C@@H]1[C@H](c2ccc(-c3ccc(F)cc3)cc2)[C@H](CO)N1S(C)(=O)=O
InChIInChI=1S/C20H25FN2O3S/c1-3-22-12-18-20(19(13-24)23(18)27(2,25)26)16-6-4-14(5-7-16)15-8-10-17(21)11-9-15/h4-11,18-20,22,24H,3,12-13H2,1-2H3/t18-,19+,20+/m1/s1
InChIKeyIVSMRWMRBRIPIG-AABGKKOBSA-N
XLogP2.19
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-4-(ethylaminomethyl)-3-[4-(4-fluorophenyl)phenyl]-1-methylsulfonylazetidin-2-yl]methanol?
The IUPAC name of [(2R,3S,4S)-4-(ethylaminomethyl)-3-[4-(4-fluorophenyl)phenyl]-1-methylsulfonylazetidin-2-yl]methanol (CID 54651199) is [(2R,3S,4S)-4-(ethylaminomethyl)-3-[4-(4-fluorophenyl)phenyl]-1-methylsulfonylazetidin-2-yl]methanol.
What is the SMILES notation for [(2R,3S,4S)-4-(ethylaminomethyl)-3-[4-(4-fluorophenyl)phenyl]-1-methylsulfonylazetidin-2-yl]methanol?
The canonical SMILES for [(2R,3S,4S)-4-(ethylaminomethyl)-3-[4-(4-fluorophenyl)phenyl]-1-methylsulfonylazetidin-2-yl]methanol is CCNC[C@@H]1[C@H](c2ccc(-c3ccc(F)cc3)cc2)[C@H](CO)N1S(C)(=O)=O.
What is the InChIKey of [(2R,3S,4S)-4-(ethylaminomethyl)-3-[4-(4-fluorophenyl)phenyl]-1-methylsulfonylazetidin-2-yl]methanol?
The InChIKey is IVSMRWMRBRIPIG-AABGKKOBSA-N. The full InChI is InChI=1S/C20H25FN2O3S/c1-3-22-12-18-20(19(13-24)23(18)27(2,25)26)16-6-4-14(5-7-16)15-8-10-17(21)11-9-15/h4-11,18-20,22,24H,3,12-13H2,1-2H3/t18-,19+,20+/m1/s1.
What are the key properties of [(2R,3S,4S)-4-(ethylaminomethyl)-3-[4-(4-fluorophenyl)phenyl]-1-methylsulfonylazetidin-2-yl]methanol?
[(2R,3S,4S)-4-(ethylaminomethyl)-3-[4-(4-fluorophenyl)phenyl]-1-methylsulfonylazetidin-2-yl]methanol has a molecular weight of 392.50 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-4-(ethylaminomethyl)-3-[4-(4-fluorophenyl)phenyl]-1-methylsulfonylazetidin-2-yl]methanol is sourced from PubChem (CID 54651199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).