(3R,4S)-4-(benzenesulfinyl)-1-benzhydryl-3-ethylazetidin-2-one

C24H23NO2S — CID 139725927

IUPAC(3R,4S)-4-(benzenesulfinyl)-1-benzhydryl-3-ethylazetidin-2-one
SMILESCC[C@@H]1C(=O)N(C(c2ccccc2)c2ccccc2)[C@H]1S(=O)c1ccccc1
InChIInChI=1S/C24H23NO2S/c1-2-21-23(26)25(24(21)28(27)20-16-10-5-11-17-20)22(18-12-6-3-7-13-18)19-14-8-4-9-15-19/h3-17,21-22,24H,2H2,1H3/t21-,24+,28?/m1/s1
InChIKeyZNPFBEBLUSMJBW-DNSVSACFSA-N
MW389.52 g/mol
LogP4.78
Rot. Bonds6

About (3R,4S)-4-(benzenesulfinyl)-1-benzhydryl-3-ethylazetidin-2-one

(3R,4S)-4-(benzenesulfinyl)-1-benzhydryl-3-ethylazetidin-2-one (PubChem CID 139725927) has the molecular formula C24H23NO2S and a molecular weight of 389.52 g/mol. Its IUPAC name is (3R,4S)-4-(benzenesulfinyl)-1-benzhydryl-3-ethylazetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-4-(benzenesulfinyl)-1-benzhydryl-3-ethylazetidin-2-one
PubChem CID139725927
Molecular FormulaC24H23NO2S
Molecular Weight389.52 g/mol
Exact Mass389.14
IUPAC Name(3R,4S)-4-(benzenesulfinyl)-1-benzhydryl-3-ethylazetidin-2-one
SMILESCC[C@@H]1C(=O)N(C(c2ccccc2)c2ccccc2)[C@H]1S(=O)c1ccccc1
InChIInChI=1S/C24H23NO2S/c1-2-21-23(26)25(24(21)28(27)20-16-10-5-11-17-20)22(18-12-6-3-7-13-18)19-14-8-4-9-15-19/h3-17,21-22,24H,2H2,1H3/t21-,24+,28?/m1/s1
InChIKeyZNPFBEBLUSMJBW-DNSVSACFSA-N
XLogP4.78
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(benzenesulfinyl)-1-benzhydryl-3-ethylazetidin-2-one?
The IUPAC name of (3R,4S)-4-(benzenesulfinyl)-1-benzhydryl-3-ethylazetidin-2-one (CID 139725927) is (3R,4S)-4-(benzenesulfinyl)-1-benzhydryl-3-ethylazetidin-2-one.
What is the SMILES notation for (3R,4S)-4-(benzenesulfinyl)-1-benzhydryl-3-ethylazetidin-2-one?
The canonical SMILES for (3R,4S)-4-(benzenesulfinyl)-1-benzhydryl-3-ethylazetidin-2-one is CC[C@@H]1C(=O)N(C(c2ccccc2)c2ccccc2)[C@H]1S(=O)c1ccccc1.
What is the InChIKey of (3R,4S)-4-(benzenesulfinyl)-1-benzhydryl-3-ethylazetidin-2-one?
The InChIKey is ZNPFBEBLUSMJBW-DNSVSACFSA-N. The full InChI is InChI=1S/C24H23NO2S/c1-2-21-23(26)25(24(21)28(27)20-16-10-5-11-17-20)22(18-12-6-3-7-13-18)19-14-8-4-9-15-19/h3-17,21-22,24H,2H2,1H3/t21-,24+,28?/m1/s1.
What are the key properties of (3R,4S)-4-(benzenesulfinyl)-1-benzhydryl-3-ethylazetidin-2-one?
(3R,4S)-4-(benzenesulfinyl)-1-benzhydryl-3-ethylazetidin-2-one has a molecular weight of 389.52 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(benzenesulfinyl)-1-benzhydryl-3-ethylazetidin-2-one is sourced from PubChem (CID 139725927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).