(3S,4R)-1-benzhydryl-3-ethyl-4-(4-methylphenyl)sulfinylazetidin-2-one

C25H25NO2S — CID 10644871

IUPAC(3S,4R)-1-benzhydryl-3-ethyl-4-(4-methylphenyl)sulfinylazetidin-2-one
SMILESCC[C@H]1C(=O)N(C(c2ccccc2)c2ccccc2)[C@@H]1S(=O)c1ccc(C)cc1
InChIInChI=1S/C25H25NO2S/c1-3-22-24(27)26(25(22)29(28)21-16-14-18(2)15-17-21)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-17,22-23,25H,3H2,1-2H3/t22-,25+,29?/m0/s1
InChIKeyNTIOPYFLGVKJLZ-ZLIWMMEESA-N
MW403.55 g/mol
LogP5.09
Rot. Bonds6

About (3S,4R)-1-benzhydryl-3-ethyl-4-(4-methylphenyl)sulfinylazetidin-2-one

(3S,4R)-1-benzhydryl-3-ethyl-4-(4-methylphenyl)sulfinylazetidin-2-one (PubChem CID 10644871) has the molecular formula C25H25NO2S and a molecular weight of 403.55 g/mol. Its IUPAC name is (3S,4R)-1-benzhydryl-3-ethyl-4-(4-methylphenyl)sulfinylazetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-1-benzhydryl-3-ethyl-4-(4-methylphenyl)sulfinylazetidin-2-one
PubChem CID10644871
Molecular FormulaC25H25NO2S
Molecular Weight403.55 g/mol
Exact Mass403.16
IUPAC Name(3S,4R)-1-benzhydryl-3-ethyl-4-(4-methylphenyl)sulfinylazetidin-2-one
SMILESCC[C@H]1C(=O)N(C(c2ccccc2)c2ccccc2)[C@@H]1S(=O)c1ccc(C)cc1
InChIInChI=1S/C25H25NO2S/c1-3-22-24(27)26(25(22)29(28)21-16-14-18(2)15-17-21)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-17,22-23,25H,3H2,1-2H3/t22-,25+,29?/m0/s1
InChIKeyNTIOPYFLGVKJLZ-ZLIWMMEESA-N
XLogP5.09
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.55
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,4S)-4-(benzenesulfinyl)-1-benzhydryl-3-ethylazetidin-2-one
CID 139725927
(3R)-4-(benzenesulfinyl)-1-[tert-butyl(dimethyl)silyl]-3-ethylazetidin-2-one
CID 139795168
3-ethyl-4-(1-phenylethyl)piperidine-2,6-dione
CID 79321359
1-phenylpropyl 4-methylbenzenesulfinate
CID 75274763
1-methyl-4-[(R)-[(Z,2S)-2-phenylhex-3-en-3-yl]sulfinyl]benzene
CID 10780444
1-methyl-4-[(E,2S)-2-phenylhex-3-en-3-yl]sulfinylbenzene
CID 14815272
(1S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenylethanol
CID 13026509
(1R)-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenylethanol
CID 13026508
(3R,4S)-3-ethyl-1-[(1S)-1-phenylethyl]-4-(phenylsulfanylmethyl)azetidin-2-one
CID 10914354
N-ethyl-2-(4-methylphenyl)sulfinyl-1-phenylethanamine
CID 64658277
(2R,3S)-2-diphenylphosphoryl-3-ethyl-1-(4-methylphenyl)sulfinylaziridine
CID 101060279
N-ethyl-2-(4-methylphenyl)sulfinyl-1-phenylpropan-1-amine
CID 64658471

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-benzhydryl-3-ethyl-4-(4-methylphenyl)sulfinylazetidin-2-one?
The IUPAC name of (3S,4R)-1-benzhydryl-3-ethyl-4-(4-methylphenyl)sulfinylazetidin-2-one (CID 10644871) is (3S,4R)-1-benzhydryl-3-ethyl-4-(4-methylphenyl)sulfinylazetidin-2-one.
What is the SMILES notation for (3S,4R)-1-benzhydryl-3-ethyl-4-(4-methylphenyl)sulfinylazetidin-2-one?
The canonical SMILES for (3S,4R)-1-benzhydryl-3-ethyl-4-(4-methylphenyl)sulfinylazetidin-2-one is CC[C@H]1C(=O)N(C(c2ccccc2)c2ccccc2)[C@@H]1S(=O)c1ccc(C)cc1.
What is the InChIKey of (3S,4R)-1-benzhydryl-3-ethyl-4-(4-methylphenyl)sulfinylazetidin-2-one?
The InChIKey is NTIOPYFLGVKJLZ-ZLIWMMEESA-N. The full InChI is InChI=1S/C25H25NO2S/c1-3-22-24(27)26(25(22)29(28)21-16-14-18(2)15-17-21)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-17,22-23,25H,3H2,1-2H3/t22-,25+,29?/m0/s1.
What are the key properties of (3S,4R)-1-benzhydryl-3-ethyl-4-(4-methylphenyl)sulfinylazetidin-2-one?
(3S,4R)-1-benzhydryl-3-ethyl-4-(4-methylphenyl)sulfinylazetidin-2-one has a molecular weight of 403.55 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-benzhydryl-3-ethyl-4-(4-methylphenyl)sulfinylazetidin-2-one is sourced from PubChem (CID 10644871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).