N-[[(2S,3S,4S)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylmethanesulfonamide

C19H23FN2O3S — CID 54651507

IUPACN-[[(2S,3S,4S)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylmethanesulfonamide
SMILESCN(C[C@H]1N[C@H](CO)[C@H]1c1ccc(-c2cccc(F)c2)cc1)S(C)(=O)=O
InChIInChI=1S/C19H23FN2O3S/c1-22(26(2,24)25)11-17-19(18(12-23)21-17)14-8-6-13(7-9-14)15-4-3-5-16(20)10-15/h3-10,17-19,21,23H,11-12H2,1-2H3/t17-,18-,19+/m1/s1
InChIKeyZWXZZZOBIWDWQF-QRVBRYPASA-N
MW378.47 g/mol
LogP1.80
Rot. Bonds6

About N-[[(2S,3S,4S)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylmethanesulfonamide

N-[[(2S,3S,4S)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylmethanesulfonamide (PubChem CID 54651507) has the molecular formula C19H23FN2O3S and a molecular weight of 378.47 g/mol. Its IUPAC name is N-[[(2S,3S,4S)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[[(2S,3S,4S)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylmethanesulfonamide
PubChem CID54651507
Molecular FormulaC19H23FN2O3S
Molecular Weight378.47 g/mol
Exact Mass378.14
IUPAC NameN-[[(2S,3S,4S)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylmethanesulfonamide
SMILESCN(C[C@H]1N[C@H](CO)[C@H]1c1ccc(-c2cccc(F)c2)cc1)S(C)(=O)=O
InChIInChI=1S/C19H23FN2O3S/c1-22(26(2,24)25)11-17-19(18(12-23)21-17)14-8-6-13(7-9-14)15-4-3-5-16(20)10-15/h3-10,17-19,21,23H,11-12H2,1-2H3/t17-,18-,19+/m1/s1
InChIKeyZWXZZZOBIWDWQF-QRVBRYPASA-N
XLogP1.80
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3S,4S)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[[(2S,3S,4S)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylmethanesulfonamide (CID 54651507) is N-[[(2S,3S,4S)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[[(2S,3S,4S)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[[(2S,3S,4S)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylmethanesulfonamide is CN(C[C@H]1N[C@H](CO)[C@H]1c1ccc(-c2cccc(F)c2)cc1)S(C)(=O)=O.
What is the InChIKey of N-[[(2S,3S,4S)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylmethanesulfonamide?
The InChIKey is ZWXZZZOBIWDWQF-QRVBRYPASA-N. The full InChI is InChI=1S/C19H23FN2O3S/c1-22(26(2,24)25)11-17-19(18(12-23)21-17)14-8-6-13(7-9-14)15-4-3-5-16(20)10-15/h3-10,17-19,21,23H,11-12H2,1-2H3/t17-,18-,19+/m1/s1.
What are the key properties of N-[[(2S,3S,4S)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylmethanesulfonamide?
N-[[(2S,3S,4S)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylmethanesulfonamide has a molecular weight of 378.47 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3S,4S)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 54651507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).