(2S,3S)-2-benzyl-3-ethynyl-1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylaziridine

C21H23NO3S — CID 11100714

IUPAC(2S,3S)-2-benzyl-3-ethynyl-1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylaziridine
SMILESC#C[C@H]1[C@H](Cc2ccccc2)N1S(=O)(=O)c1c(C)cc(OC)c(C)c1C
InChIInChI=1S/C21H23NO3S/c1-6-18-19(13-17-10-8-7-9-11-17)22(18)26(23,24)21-14(2)12-20(25-5)15(3)16(21)4/h1,7-12,18-19H,13H2,2-5H3/t18-,19-,22?/m0/s1
InChIKeyUWRBOAINFUTVDT-NVPCEHRXSA-N
MW369.49 g/mol
LogP3.24
Rot. Bonds5

About (2S,3S)-2-benzyl-3-ethynyl-1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylaziridine

(2S,3S)-2-benzyl-3-ethynyl-1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylaziridine (PubChem CID 11100714) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is (2S,3S)-2-benzyl-3-ethynyl-1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylaziridine.

Molecular Properties

Compound Name(2S,3S)-2-benzyl-3-ethynyl-1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylaziridine
PubChem CID11100714
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC Name(2S,3S)-2-benzyl-3-ethynyl-1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylaziridine
SMILESC#C[C@H]1[C@H](Cc2ccccc2)N1S(=O)(=O)c1c(C)cc(OC)c(C)c1C
InChIInChI=1S/C21H23NO3S/c1-6-18-19(13-17-10-8-7-9-11-17)22(18)26(23,24)21-14(2)12-20(25-5)15(3)16(21)4/h1,7-12,18-19H,13H2,2-5H3/t18-,19-,22?/m0/s1
InChIKeyUWRBOAINFUTVDT-NVPCEHRXSA-N
XLogP3.24
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-2-benzyl-3-[(E)-1-phenylprop-1-enyl]-1-(2,4,6-trimethylphenyl)sulfonylaziridine
CID 10812595
4-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperazine-1-carbaldehyde
CID 3817715
tert-butyl N-benzyl-N-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamate
CID 10047714
(2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperidin-1-yl)propyl]-3-phenylpropanamide
CID 54582853
1-(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-4-pyridin-2-ylpiperazine
CID 3851525
tert-butyl-[[(2S,3S)-3-ethynyl-1-(2,4,6-trimethylphenyl)sulfonylaziridin-2-yl]methoxy]-dimethylsilane
CID 101044135
4-methoxy-2,3,6-trimethyl-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 3602682
CID 153234012
CID 153234012
4-[3-[4-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperazin-1-yl]propyl]morpholine
CID 3557196
1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 4985773
benzyl (1Z,4aS,7S)-1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylimino-3-methyl-7-(2-phenylmethoxyethyl)-4a,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 177458123
(2S)-2-[(4-benzoylphenyl)methyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 10210100

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-benzyl-3-ethynyl-1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylaziridine?
The IUPAC name of (2S,3S)-2-benzyl-3-ethynyl-1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylaziridine (CID 11100714) is (2S,3S)-2-benzyl-3-ethynyl-1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylaziridine.
What is the SMILES notation for (2S,3S)-2-benzyl-3-ethynyl-1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylaziridine?
The canonical SMILES for (2S,3S)-2-benzyl-3-ethynyl-1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylaziridine is C#C[C@H]1[C@H](Cc2ccccc2)N1S(=O)(=O)c1c(C)cc(OC)c(C)c1C.
What is the InChIKey of (2S,3S)-2-benzyl-3-ethynyl-1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylaziridine?
The InChIKey is UWRBOAINFUTVDT-NVPCEHRXSA-N. The full InChI is InChI=1S/C21H23NO3S/c1-6-18-19(13-17-10-8-7-9-11-17)22(18)26(23,24)21-14(2)12-20(25-5)15(3)16(21)4/h1,7-12,18-19H,13H2,2-5H3/t18-,19-,22?/m0/s1.
What are the key properties of (2S,3S)-2-benzyl-3-ethynyl-1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylaziridine?
(2S,3S)-2-benzyl-3-ethynyl-1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylaziridine has a molecular weight of 369.49 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-benzyl-3-ethynyl-1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylaziridine is sourced from PubChem (CID 11100714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).