(2S,3R)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3-phenylmethoxyazetidine

C30H29NO4S — CID 11167941

IUPAC(2S,3R)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3-phenylmethoxyazetidine
SMILESCOc1ccc([C@@]2(OCc3ccccc3)CN(S(=O)(=O)c3ccc(C)cc3)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C30H29NO4S/c1-23-13-19-28(20-14-23)36(32,33)31-22-30(26-15-17-27(34-2)18-16-26,29(31)25-11-7-4-8-12-25)35-21-24-9-5-3-6-10-24/h3-20,29H,21-22H2,1-2H3/t29-,30-/m0/s1
InChIKeySNIATOYPBDRILN-KYJUHHDHSA-N
MW499.63 g/mol
LogP5.86
Rot. Bonds8

About (2S,3R)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3-phenylmethoxyazetidine

(2S,3R)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3-phenylmethoxyazetidine (PubChem CID 11167941) has the molecular formula C30H29NO4S and a molecular weight of 499.63 g/mol. Its IUPAC name is (2S,3R)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3-phenylmethoxyazetidine.

Molecular Properties

Compound Name(2S,3R)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3-phenylmethoxyazetidine
PubChem CID11167941
Molecular FormulaC30H29NO4S
Molecular Weight499.63 g/mol
Exact Mass499.18
IUPAC Name(2S,3R)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3-phenylmethoxyazetidine
SMILESCOc1ccc([C@@]2(OCc3ccccc3)CN(S(=O)(=O)c3ccc(C)cc3)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C30H29NO4S/c1-23-13-19-28(20-14-23)36(32,33)31-22-30(26-15-17-27(34-2)18-16-26,29(31)25-11-7-4-8-12-25)35-21-24-9-5-3-6-10-24/h3-20,29H,21-22H2,1-2H3/t29-,30-/m0/s1
InChIKeySNIATOYPBDRILN-KYJUHHDHSA-N
XLogP5.86
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.63
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine
CID 102182418
(2S,4R)-3-(benzenesulfonyl)-2-(4-methoxyphenyl)-4-methyl-1-(4-methylphenyl)sulfonylimidazolidine
CID 28887671
2-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine
CID 2858670
(2S,3S)-3-ethyl-2-(4-methoxyphenyl)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbonitrile
CID 134947328
[(2S)-3-(benzenesulfonyl)-2-(4-methoxyphenyl)imidazolidin-1-yl]-(4-methylphenyl)methanone
CID 41354462
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
ethyl (2S,3R,4R)-3-cyano-4-ethenyl-4-(4-methoxyphenyl)-1-(4-nitrophenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate
CID 71768021
(3S,4R)-1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 90406705
(NE)-N-[1-[3-(benzenesulfonyl)-2-(4-methoxyphenyl)imidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide
CID 46500083
2-benzyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine
CID 102221375
(2R,5R)-1,4-bis[(4-methoxyphenyl)sulfonyl]-2,5-dimethylpiperazine
CID 1294264
4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 57482552

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3-phenylmethoxyazetidine?
The IUPAC name of (2S,3R)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3-phenylmethoxyazetidine (CID 11167941) is (2S,3R)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3-phenylmethoxyazetidine.
What is the SMILES notation for (2S,3R)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3-phenylmethoxyazetidine?
The canonical SMILES for (2S,3R)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3-phenylmethoxyazetidine is COc1ccc([C@@]2(OCc3ccccc3)CN(S(=O)(=O)c3ccc(C)cc3)[C@H]2c2ccccc2)cc1.
What is the InChIKey of (2S,3R)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3-phenylmethoxyazetidine?
The InChIKey is SNIATOYPBDRILN-KYJUHHDHSA-N. The full InChI is InChI=1S/C30H29NO4S/c1-23-13-19-28(20-14-23)36(32,33)31-22-30(26-15-17-27(34-2)18-16-26,29(31)25-11-7-4-8-12-25)35-21-24-9-5-3-6-10-24/h3-20,29H,21-22H2,1-2H3/t29-,30-/m0/s1.
What are the key properties of (2S,3R)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3-phenylmethoxyazetidine?
(2S,3R)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3-phenylmethoxyazetidine has a molecular weight of 499.63 g/mol, XLogP of 5.86, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3-phenylmethoxyazetidine is sourced from PubChem (CID 11167941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).