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

C23H29NO2S — CID 11003510

IUPAC(2S,4R)-2-(1-phenylethenyl)-4-propan-2-yl-1-(2,4,6-trimethylphenyl)sulfonylazetidine
SMILESC=C(c1ccccc1)[C@@H]1C[C@H](C(C)C)N1S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C23H29NO2S/c1-15(2)21-14-22(19(6)20-10-8-7-9-11-20)24(21)27(25,26)23-17(4)12-16(3)13-18(23)5/h7-13,15,21-22H,6,14H2,1-5H3/t21-,22+/m1/s1
InChIKeyXQPXSYIMDDGPIB-YADHBBJMSA-N
MW383.56 g/mol
LogP5.11
Rot. Bonds5

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

(2S,4R)-2-(1-phenylethenyl)-4-propan-2-yl-1-(2,4,6-trimethylphenyl)sulfonylazetidine (PubChem CID 11003510) has the molecular formula C23H29NO2S and a molecular weight of 383.56 g/mol. Its IUPAC name is (2S,4R)-2-(1-phenylethenyl)-4-propan-2-yl-1-(2,4,6-trimethylphenyl)sulfonylazetidine.

Molecular Properties

Compound Name(2S,4R)-2-(1-phenylethenyl)-4-propan-2-yl-1-(2,4,6-trimethylphenyl)sulfonylazetidine
PubChem CID11003510
Molecular FormulaC23H29NO2S
Molecular Weight383.56 g/mol
Exact Mass383.19
IUPAC Name(2S,4R)-2-(1-phenylethenyl)-4-propan-2-yl-1-(2,4,6-trimethylphenyl)sulfonylazetidine
SMILESC=C(c1ccccc1)[C@@H]1C[C@H](C(C)C)N1S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C23H29NO2S/c1-15(2)21-14-22(19(6)20-10-8-7-9-11-20)24(21)27(25,26)23-17(4)12-16(3)13-18(23)5/h7-13,15,21-22H,6,14H2,1-5H3/t21-,22+/m1/s1
InChIKeyXQPXSYIMDDGPIB-YADHBBJMSA-N
XLogP5.11
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.56
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,4R)-2-(2-methylpropyl)-4-(1-phenylethenyl)-1-(2,4,6-trimethylphenyl)sulfonylazetidine
CID 11058403
(2S,4S)-2-(2-methylpropyl)-4-[1-(3-nitrophenyl)ethenyl]-1-(2,4,6-trimethylphenyl)sulfonylazetidine
CID 11732934
(2R,3S)-2-[(Z)-1-phenylprop-1-enyl]-3-propan-2-yl-1-(2,4,6-trimethylphenyl)sulfonylaziridine
CID 134983776
(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,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
(2S,3S)-2,3-diphenyl-1,4-bis[(2,4,6-trimethylphenyl)sulfonyl]-1,4-diazepan-6-one
CID 11093403
(3R)-3-phenyl-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 7921552
(3S)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55935078
N-methyl-N-phenyl-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 42887079
(2S)-N-methyl-N-phenyl-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 8512610

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-(1-phenylethenyl)-4-propan-2-yl-1-(2,4,6-trimethylphenyl)sulfonylazetidine?
The IUPAC name of (2S,4R)-2-(1-phenylethenyl)-4-propan-2-yl-1-(2,4,6-trimethylphenyl)sulfonylazetidine (CID 11003510) is (2S,4R)-2-(1-phenylethenyl)-4-propan-2-yl-1-(2,4,6-trimethylphenyl)sulfonylazetidine.
What is the SMILES notation for (2S,4R)-2-(1-phenylethenyl)-4-propan-2-yl-1-(2,4,6-trimethylphenyl)sulfonylazetidine?
The canonical SMILES for (2S,4R)-2-(1-phenylethenyl)-4-propan-2-yl-1-(2,4,6-trimethylphenyl)sulfonylazetidine is C=C(c1ccccc1)[C@@H]1C[C@H](C(C)C)N1S(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of (2S,4R)-2-(1-phenylethenyl)-4-propan-2-yl-1-(2,4,6-trimethylphenyl)sulfonylazetidine?
The InChIKey is XQPXSYIMDDGPIB-YADHBBJMSA-N. The full InChI is InChI=1S/C23H29NO2S/c1-15(2)21-14-22(19(6)20-10-8-7-9-11-20)24(21)27(25,26)23-17(4)12-16(3)13-18(23)5/h7-13,15,21-22H,6,14H2,1-5H3/t21-,22+/m1/s1.
What are the key properties of (2S,4R)-2-(1-phenylethenyl)-4-propan-2-yl-1-(2,4,6-trimethylphenyl)sulfonylazetidine?
(2S,4R)-2-(1-phenylethenyl)-4-propan-2-yl-1-(2,4,6-trimethylphenyl)sulfonylazetidine has a molecular weight of 383.56 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-(1-phenylethenyl)-4-propan-2-yl-1-(2,4,6-trimethylphenyl)sulfonylazetidine is sourced from PubChem (CID 11003510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).