(2S,3R)-2-benzyl-3-[(E)-1-phenylprop-1-enyl]-1-(2,4,6-trimethylphenyl)sulfonylaziridine

C27H29NO2S — CID 10812595

IUPAC(2S,3R)-2-benzyl-3-[(E)-1-phenylprop-1-enyl]-1-(2,4,6-trimethylphenyl)sulfonylaziridine
SMILESC/C=C(\c1ccccc1)[C@@H]1[C@H](Cc2ccccc2)N1S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C27H29NO2S/c1-5-24(23-14-10-7-11-15-23)26-25(18-22-12-8-6-9-13-22)28(26)31(29,30)27-20(3)16-19(2)17-21(27)4/h5-17,25-26H,18H2,1-4H3/b24-5+/t25-,26+,28?/m0/s1
InChIKeyOKBLRTHKXTYJBY-JIBNIPHWSA-N
MW431.60 g/mol
LogP5.70
Rot. Bonds6

About (2S,3R)-2-benzyl-3-[(E)-1-phenylprop-1-enyl]-1-(2,4,6-trimethylphenyl)sulfonylaziridine

(2S,3R)-2-benzyl-3-[(E)-1-phenylprop-1-enyl]-1-(2,4,6-trimethylphenyl)sulfonylaziridine (PubChem CID 10812595) has the molecular formula C27H29NO2S and a molecular weight of 431.60 g/mol. Its IUPAC name is (2S,3R)-2-benzyl-3-[(E)-1-phenylprop-1-enyl]-1-(2,4,6-trimethylphenyl)sulfonylaziridine.

Molecular Properties

Compound Name(2S,3R)-2-benzyl-3-[(E)-1-phenylprop-1-enyl]-1-(2,4,6-trimethylphenyl)sulfonylaziridine
PubChem CID10812595
Molecular FormulaC27H29NO2S
Molecular Weight431.60 g/mol
Exact Mass431.19
IUPAC Name(2S,3R)-2-benzyl-3-[(E)-1-phenylprop-1-enyl]-1-(2,4,6-trimethylphenyl)sulfonylaziridine
SMILESC/C=C(\c1ccccc1)[C@@H]1[C@H](Cc2ccccc2)N1S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C27H29NO2S/c1-5-24(23-14-10-7-11-15-23)26-25(18-22-12-8-6-9-13-22)28(26)31(29,30)27-20(3)16-19(2)17-21(27)4/h5-17,25-26H,18H2,1-4H3/b24-5+/t25-,26+,28?/m0/s1
InChIKeyOKBLRTHKXTYJBY-JIBNIPHWSA-N
XLogP5.70
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.60
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-2-[(Z)-1-phenylprop-1-enyl]-3-propan-2-yl-1-(2,4,6-trimethylphenyl)sulfonylaziridine
CID 134983776
(2S,4R)-2-(2-methylpropyl)-4-(1-phenylethenyl)-1-(2,4,6-trimethylphenyl)sulfonylazetidine
CID 11058403
1-benzyl-2,6-dimethyl-4-(2,4,6-trimethylphenyl)sulfonylpiperazine
CID 110657731
(2S,4R)-2-(1-phenylethenyl)-4-propan-2-yl-1-(2,4,6-trimethylphenyl)sulfonylazetidine
CID 11003510
(2S,3S)-2-benzyl-3-ethynyl-1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylaziridine
CID 11100714
(2S,4S)-2-(2-methylpropyl)-4-[1-(3-nitrophenyl)ethenyl]-1-(2,4,6-trimethylphenyl)sulfonylazetidine
CID 11732934
[3-ethyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone
CID 134883970
8-(2,4,6-trimethylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol
CID 63763526
N-benzyl-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 4215035
N-[[4-(4-benzylpiperidine-1-carbonyl)cyclohexyl]methyl]-2,4,6-trimethylbenzenesulfonamide
CID 20968630
1,3,5-trimethyl-2-(3-methylphenyl)sulfonylbenzene
CID 5134322
N-benzyl-N-methyl-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 5110733

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-benzyl-3-[(E)-1-phenylprop-1-enyl]-1-(2,4,6-trimethylphenyl)sulfonylaziridine?
The IUPAC name of (2S,3R)-2-benzyl-3-[(E)-1-phenylprop-1-enyl]-1-(2,4,6-trimethylphenyl)sulfonylaziridine (CID 10812595) is (2S,3R)-2-benzyl-3-[(E)-1-phenylprop-1-enyl]-1-(2,4,6-trimethylphenyl)sulfonylaziridine.
What is the SMILES notation for (2S,3R)-2-benzyl-3-[(E)-1-phenylprop-1-enyl]-1-(2,4,6-trimethylphenyl)sulfonylaziridine?
The canonical SMILES for (2S,3R)-2-benzyl-3-[(E)-1-phenylprop-1-enyl]-1-(2,4,6-trimethylphenyl)sulfonylaziridine is C/C=C(\c1ccccc1)[C@@H]1[C@H](Cc2ccccc2)N1S(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of (2S,3R)-2-benzyl-3-[(E)-1-phenylprop-1-enyl]-1-(2,4,6-trimethylphenyl)sulfonylaziridine?
The InChIKey is OKBLRTHKXTYJBY-JIBNIPHWSA-N. The full InChI is InChI=1S/C27H29NO2S/c1-5-24(23-14-10-7-11-15-23)26-25(18-22-12-8-6-9-13-22)28(26)31(29,30)27-20(3)16-19(2)17-21(27)4/h5-17,25-26H,18H2,1-4H3/b24-5+/t25-,26+,28?/m0/s1.
What are the key properties of (2S,3R)-2-benzyl-3-[(E)-1-phenylprop-1-enyl]-1-(2,4,6-trimethylphenyl)sulfonylaziridine?
(2S,3R)-2-benzyl-3-[(E)-1-phenylprop-1-enyl]-1-(2,4,6-trimethylphenyl)sulfonylaziridine has a molecular weight of 431.60 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-benzyl-3-[(E)-1-phenylprop-1-enyl]-1-(2,4,6-trimethylphenyl)sulfonylaziridine is sourced from PubChem (CID 10812595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).