(2S,4R)-3-[(1S)-1-(4-methylphenyl)propyl]-1-(4-methylphenyl)sulfonyl-2,4-diphenylazetidine

C32H33NO2S — CID 46210687

IUPAC(2S,4R)-3-[(1S)-1-(4-methylphenyl)propyl]-1-(4-methylphenyl)sulfonyl-2,4-diphenylazetidine
SMILESCC[C@H](c1ccc(C)cc1)C1[C@@H](c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccccc1
InChIInChI=1S/C32H33NO2S/c1-4-29(25-19-15-23(2)16-20-25)30-31(26-11-7-5-8-12-26)33(32(30)27-13-9-6-10-14-27)36(34,35)28-21-17-24(3)18-22-28/h5-22,29-32H,4H2,1-3H3/t29-,30?,31-,32+/m1/s1
InChIKeyJYHVCBWABRUHRF-SUBIFOIDSA-N
MW495.69 g/mol
LogP7.60
Rot. Bonds7

About (2S,4R)-3-[(1S)-1-(4-methylphenyl)propyl]-1-(4-methylphenyl)sulfonyl-2,4-diphenylazetidine

(2S,4R)-3-[(1S)-1-(4-methylphenyl)propyl]-1-(4-methylphenyl)sulfonyl-2,4-diphenylazetidine (PubChem CID 46210687) has the molecular formula C32H33NO2S and a molecular weight of 495.69 g/mol. Its IUPAC name is (2S,4R)-3-[(1S)-1-(4-methylphenyl)propyl]-1-(4-methylphenyl)sulfonyl-2,4-diphenylazetidine.

Molecular Properties

Compound Name(2S,4R)-3-[(1S)-1-(4-methylphenyl)propyl]-1-(4-methylphenyl)sulfonyl-2,4-diphenylazetidine
PubChem CID46210687
Molecular FormulaC32H33NO2S
Molecular Weight495.69 g/mol
Exact Mass495.22
IUPAC Name(2S,4R)-3-[(1S)-1-(4-methylphenyl)propyl]-1-(4-methylphenyl)sulfonyl-2,4-diphenylazetidine
SMILESCC[C@H](c1ccc(C)cc1)C1[C@@H](c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccccc1
InChIInChI=1S/C32H33NO2S/c1-4-29(25-19-15-23(2)16-20-25)30-31(26-11-7-5-8-12-26)33(32(30)27-13-9-6-10-14-27)36(34,35)28-21-17-24(3)18-22-28/h5-22,29-32H,4H2,1-3H3/t29-,30?,31-,32+/m1/s1
InChIKeyJYHVCBWABRUHRF-SUBIFOIDSA-N
XLogP7.60
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.69
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine
CID 24764030
(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3-phenylaziridine
CID 101340781
(R)-[(2S,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]-phenylmethanol
CID 102373671
(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carbaldehyde
CID 134884122
trimethyl-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]silane
CID 15500792
(2S,3R,4S)-3-bromo-1-(4-methylphenyl)sulfonyl-2-phenyl-4-propan-2-ylazetidine
CID 101070988
(2R,3S,5S)-5-ethyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine
CID 10950521
2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386
2-(2-ethynylphenyl)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine
CID 139255937
(2S,3S)-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxamide
CID 15326329
2,2-dimethyl-1-[(2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]propan-1-one
CID 10066920
(2R,3R,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,3,5-triphenylpiperazine
CID 134953521

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-3-[(1S)-1-(4-methylphenyl)propyl]-1-(4-methylphenyl)sulfonyl-2,4-diphenylazetidine?
The IUPAC name of (2S,4R)-3-[(1S)-1-(4-methylphenyl)propyl]-1-(4-methylphenyl)sulfonyl-2,4-diphenylazetidine (CID 46210687) is (2S,4R)-3-[(1S)-1-(4-methylphenyl)propyl]-1-(4-methylphenyl)sulfonyl-2,4-diphenylazetidine.
What is the SMILES notation for (2S,4R)-3-[(1S)-1-(4-methylphenyl)propyl]-1-(4-methylphenyl)sulfonyl-2,4-diphenylazetidine?
The canonical SMILES for (2S,4R)-3-[(1S)-1-(4-methylphenyl)propyl]-1-(4-methylphenyl)sulfonyl-2,4-diphenylazetidine is CC[C@H](c1ccc(C)cc1)C1[C@@H](c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccccc1.
What is the InChIKey of (2S,4R)-3-[(1S)-1-(4-methylphenyl)propyl]-1-(4-methylphenyl)sulfonyl-2,4-diphenylazetidine?
The InChIKey is JYHVCBWABRUHRF-SUBIFOIDSA-N. The full InChI is InChI=1S/C32H33NO2S/c1-4-29(25-19-15-23(2)16-20-25)30-31(26-11-7-5-8-12-26)33(32(30)27-13-9-6-10-14-27)36(34,35)28-21-17-24(3)18-22-28/h5-22,29-32H,4H2,1-3H3/t29-,30?,31-,32+/m1/s1.
What are the key properties of (2S,4R)-3-[(1S)-1-(4-methylphenyl)propyl]-1-(4-methylphenyl)sulfonyl-2,4-diphenylazetidine?
(2S,4R)-3-[(1S)-1-(4-methylphenyl)propyl]-1-(4-methylphenyl)sulfonyl-2,4-diphenylazetidine has a molecular weight of 495.69 g/mol, XLogP of 7.60, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-3-[(1S)-1-(4-methylphenyl)propyl]-1-(4-methylphenyl)sulfonyl-2,4-diphenylazetidine is sourced from PubChem (CID 46210687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).