ethyl (2S,3S)-1-benzhydryl-3-(4-methylsulfonylphenyl)aziridine-2-carboxylate

C25H25NO4S — CID 56834413

IUPACethyl (2S,3S)-1-benzhydryl-3-(4-methylsulfonylphenyl)aziridine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](c2ccc(S(C)(=O)=O)cc2)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H25NO4S/c1-3-30-25(27)24-23(20-14-16-21(17-15-20)31(2,28)29)26(24)22(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-17,22-24H,3H2,1-2H3/t23-,24-,26?/m0/s1
InChIKeyTVANWWFCNYMXTL-OKHNBNEASA-N
MW435.55 g/mol
LogP4.17
Rot. Bonds7

About ethyl (2S,3S)-1-benzhydryl-3-(4-methylsulfonylphenyl)aziridine-2-carboxylate

ethyl (2S,3S)-1-benzhydryl-3-(4-methylsulfonylphenyl)aziridine-2-carboxylate (PubChem CID 56834413) has the molecular formula C25H25NO4S and a molecular weight of 435.55 g/mol. Its IUPAC name is ethyl (2S,3S)-1-benzhydryl-3-(4-methylsulfonylphenyl)aziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-1-benzhydryl-3-(4-methylsulfonylphenyl)aziridine-2-carboxylate
PubChem CID56834413
Molecular FormulaC25H25NO4S
Molecular Weight435.55 g/mol
Exact Mass435.15
IUPAC Nameethyl (2S,3S)-1-benzhydryl-3-(4-methylsulfonylphenyl)aziridine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](c2ccc(S(C)(=O)=O)cc2)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H25NO4S/c1-3-30-25(27)24-23(20-14-16-21(17-15-20)31(2,28)29)26(24)22(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-17,22-24H,3H2,1-2H3/t23-,24-,26?/m0/s1
InChIKeyTVANWWFCNYMXTL-OKHNBNEASA-N
XLogP4.17
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R,3R)-1-benzhydryl-3-phenylaziridine-2-carboxylate
CID 10882844
Methyl 1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate
CID 11325007
Ethyl 1-[(4-methylphenyl)sulfonyl]-3-phenyl-2-aziridinecarboxylate
CID 15710276
Tert-butyl 3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 11689682
tert-butyl (2S,3R)-3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 12964593
Diethyl 3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate
CID 102409788
(2S,3S)-(+)-N-(p-toluenesulfinyl)-2-carbomethoxy-3-phenylaziridine
CID 10245181
methyl (2S,3R)-1-(4-methylphenyl)sulfinyl-3-phenylaziridine-2-carboxylate
CID 10470972
ethyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate
CID 10914941
methyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate
CID 11142135
methyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-(4-methylsulfanylphenyl)aziridine-2-carboxylate
CID 88349194
Ethyl 3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 88865349

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-1-benzhydryl-3-(4-methylsulfonylphenyl)aziridine-2-carboxylate?
The IUPAC name of ethyl (2S,3S)-1-benzhydryl-3-(4-methylsulfonylphenyl)aziridine-2-carboxylate (CID 56834413) is ethyl (2S,3S)-1-benzhydryl-3-(4-methylsulfonylphenyl)aziridine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-1-benzhydryl-3-(4-methylsulfonylphenyl)aziridine-2-carboxylate?
The canonical SMILES for ethyl (2S,3S)-1-benzhydryl-3-(4-methylsulfonylphenyl)aziridine-2-carboxylate is CCOC(=O)[C@@H]1[C@H](c2ccc(S(C)(=O)=O)cc2)N1C(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (2S,3S)-1-benzhydryl-3-(4-methylsulfonylphenyl)aziridine-2-carboxylate?
The InChIKey is TVANWWFCNYMXTL-OKHNBNEASA-N. The full InChI is InChI=1S/C25H25NO4S/c1-3-30-25(27)24-23(20-14-16-21(17-15-20)31(2,28)29)26(24)22(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-17,22-24H,3H2,1-2H3/t23-,24-,26?/m0/s1.
What are the key properties of ethyl (2S,3S)-1-benzhydryl-3-(4-methylsulfonylphenyl)aziridine-2-carboxylate?
ethyl (2S,3S)-1-benzhydryl-3-(4-methylsulfonylphenyl)aziridine-2-carboxylate has a molecular weight of 435.55 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-1-benzhydryl-3-(4-methylsulfonylphenyl)aziridine-2-carboxylate is sourced from PubChem (CID 56834413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).