(3S,4S)-3-ethyl-4-(fluoromethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one

C13H16FNO3S — CID 131847722

IUPAC(3S,4S)-3-ethyl-4-(fluoromethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one
SMILESCC[C@@H]1C(=O)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1CF
InChIInChI=1S/C13H16FNO3S/c1-3-11-12(8-14)15(13(11)16)19(17,18)10-6-4-9(2)5-7-10/h4-7,11-12H,3,8H2,1-2H3/t11-,12+/m0/s1
InChIKeyPNHMKGIJTKCYJH-NWDGAFQWSA-N
MW285.34 g/mol
LogP1.89
Rot. Bonds4

About (3S,4S)-3-ethyl-4-(fluoromethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one

(3S,4S)-3-ethyl-4-(fluoromethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one (PubChem CID 131847722) has the molecular formula C13H16FNO3S and a molecular weight of 285.34 g/mol. Its IUPAC name is (3S,4S)-3-ethyl-4-(fluoromethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-3-ethyl-4-(fluoromethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one
PubChem CID131847722
Molecular FormulaC13H16FNO3S
Molecular Weight285.34 g/mol
Exact Mass285.08
IUPAC Name(3S,4S)-3-ethyl-4-(fluoromethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one
SMILESCC[C@@H]1C(=O)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1CF
InChIInChI=1S/C13H16FNO3S/c1-3-11-12(8-14)15(13(11)16)19(17,18)10-6-4-9(2)5-7-10/h4-7,11-12H,3,8H2,1-2H3/t11-,12+/m0/s1
InChIKeyPNHMKGIJTKCYJH-NWDGAFQWSA-N
XLogP1.89
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-ethyl-4-(fluoromethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one?
The IUPAC name of (3S,4S)-3-ethyl-4-(fluoromethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one (CID 131847722) is (3S,4S)-3-ethyl-4-(fluoromethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one.
What is the SMILES notation for (3S,4S)-3-ethyl-4-(fluoromethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one?
The canonical SMILES for (3S,4S)-3-ethyl-4-(fluoromethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one is CC[C@@H]1C(=O)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1CF.
What is the InChIKey of (3S,4S)-3-ethyl-4-(fluoromethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one?
The InChIKey is PNHMKGIJTKCYJH-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H16FNO3S/c1-3-11-12(8-14)15(13(11)16)19(17,18)10-6-4-9(2)5-7-10/h4-7,11-12H,3,8H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of (3S,4S)-3-ethyl-4-(fluoromethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one?
(3S,4S)-3-ethyl-4-(fluoromethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one has a molecular weight of 285.34 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-ethyl-4-(fluoromethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one is sourced from PubChem (CID 131847722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).