(2S,4R)-2-(2-methylpropyl)-4-(1-phenylethenyl)-1-(2,4,6-trimethylphenyl)sulfonylazetidine

C24H31NO2S — CID 11058403

IUPAC(2S,4R)-2-(2-methylpropyl)-4-(1-phenylethenyl)-1-(2,4,6-trimethylphenyl)sulfonylazetidine
SMILESC=C(c1ccccc1)[C@H]1C[C@H](CC(C)C)N1S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C24H31NO2S/c1-16(2)12-22-15-23(20(6)21-10-8-7-9-11-21)25(22)28(26,27)24-18(4)13-17(3)14-19(24)5/h7-11,13-14,16,22-23H,6,12,15H2,1-5H3/t22-,23+/m0/s1
InChIKeyFIOUPVHRLMITGE-XZOQPEGZSA-N
MW397.58 g/mol
LogP5.50
Rot. Bonds6

About (2S,4R)-2-(2-methylpropyl)-4-(1-phenylethenyl)-1-(2,4,6-trimethylphenyl)sulfonylazetidine

(2S,4R)-2-(2-methylpropyl)-4-(1-phenylethenyl)-1-(2,4,6-trimethylphenyl)sulfonylazetidine (PubChem CID 11058403) has the molecular formula C24H31NO2S and a molecular weight of 397.58 g/mol. Its IUPAC name is (2S,4R)-2-(2-methylpropyl)-4-(1-phenylethenyl)-1-(2,4,6-trimethylphenyl)sulfonylazetidine.

Molecular Properties

Compound Name(2S,4R)-2-(2-methylpropyl)-4-(1-phenylethenyl)-1-(2,4,6-trimethylphenyl)sulfonylazetidine
PubChem CID11058403
Molecular FormulaC24H31NO2S
Molecular Weight397.58 g/mol
Exact Mass397.21
IUPAC Name(2S,4R)-2-(2-methylpropyl)-4-(1-phenylethenyl)-1-(2,4,6-trimethylphenyl)sulfonylazetidine
SMILESC=C(c1ccccc1)[C@H]1C[C@H](CC(C)C)N1S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C24H31NO2S/c1-16(2)12-22-15-23(20(6)21-10-8-7-9-11-21)25(22)28(26,27)24-18(4)13-17(3)14-19(24)5/h7-11,13-14,16,22-23H,6,12,15H2,1-5H3/t22-,23+/m0/s1
InChIKeyFIOUPVHRLMITGE-XZOQPEGZSA-N
XLogP5.50
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.58
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,4R)-2-(1-phenylethenyl)-4-propan-2-yl-1-(2,4,6-trimethylphenyl)sulfonylazetidine
CID 11003510
(2S,4S)-2-(2-methylpropyl)-4-[1-(3-nitrophenyl)ethenyl]-1-(2,4,6-trimethylphenyl)sulfonylazetidine
CID 11732934
(2S,4S)-2-benzyl-1-(4-methylphenyl)sulfonyl-4-(1-phenylethenyl)azetidine
CID 15422060
(2S,3R)-2-benzyl-3-[(E)-1-phenylprop-1-enyl]-1-(2,4,6-trimethylphenyl)sulfonylaziridine
CID 10812595
(2R,3S)-2-[(Z)-1-phenylprop-1-enyl]-3-propan-2-yl-1-(2,4,6-trimethylphenyl)sulfonylaziridine
CID 134983776
(2R,5S)-2-methyl-1-(4-methylphenyl)sulfonyl-5-(1-phenylethenyl)pyrrolidine
CID 100958577
8-(2,4,6-trimethylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol
CID 63763526
(3R)-3-phenyl-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 7921552
1-benzyl-2,6-dimethyl-4-(2,4,6-trimethylphenyl)sulfonylpiperazine
CID 110657731
propyl 2-phenyl-3-(2,4,6-trimethylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylate
CID 42728540
(2S)-2-methyl-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 30288288
N-methyl-N-phenyl-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 42887079

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-(2-methylpropyl)-4-(1-phenylethenyl)-1-(2,4,6-trimethylphenyl)sulfonylazetidine?
The IUPAC name of (2S,4R)-2-(2-methylpropyl)-4-(1-phenylethenyl)-1-(2,4,6-trimethylphenyl)sulfonylazetidine (CID 11058403) is (2S,4R)-2-(2-methylpropyl)-4-(1-phenylethenyl)-1-(2,4,6-trimethylphenyl)sulfonylazetidine.
What is the SMILES notation for (2S,4R)-2-(2-methylpropyl)-4-(1-phenylethenyl)-1-(2,4,6-trimethylphenyl)sulfonylazetidine?
The canonical SMILES for (2S,4R)-2-(2-methylpropyl)-4-(1-phenylethenyl)-1-(2,4,6-trimethylphenyl)sulfonylazetidine is C=C(c1ccccc1)[C@H]1C[C@H](CC(C)C)N1S(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of (2S,4R)-2-(2-methylpropyl)-4-(1-phenylethenyl)-1-(2,4,6-trimethylphenyl)sulfonylazetidine?
The InChIKey is FIOUPVHRLMITGE-XZOQPEGZSA-N. The full InChI is InChI=1S/C24H31NO2S/c1-16(2)12-22-15-23(20(6)21-10-8-7-9-11-21)25(22)28(26,27)24-18(4)13-17(3)14-19(24)5/h7-11,13-14,16,22-23H,6,12,15H2,1-5H3/t22-,23+/m0/s1.
What are the key properties of (2S,4R)-2-(2-methylpropyl)-4-(1-phenylethenyl)-1-(2,4,6-trimethylphenyl)sulfonylazetidine?
(2S,4R)-2-(2-methylpropyl)-4-(1-phenylethenyl)-1-(2,4,6-trimethylphenyl)sulfonylazetidine has a molecular weight of 397.58 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-(2-methylpropyl)-4-(1-phenylethenyl)-1-(2,4,6-trimethylphenyl)sulfonylazetidine is sourced from PubChem (CID 11058403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).