(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carbaldehyde

C16H15NO3S — CID 134884122

IUPAC(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carbaldehyde
SMILESCc1ccc(S(=O)(=O)N2[C@@H](C=O)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C16H15NO3S/c1-12-7-9-14(10-8-12)21(19,20)17-15(11-18)16(17)13-5-3-2-4-6-13/h2-11,15-16H,1H3/t15-,16-,17?/m0/s1
InChIKeyQOGNBJVSDGQAFD-PYNWJHIZSA-N
MW301.37 g/mol
LogP2.31
Rot. Bonds4

About (2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carbaldehyde

(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carbaldehyde (PubChem CID 134884122) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is (2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carbaldehyde.

Molecular Properties

Compound Name(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carbaldehyde
PubChem CID134884122
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carbaldehyde
SMILESCc1ccc(S(=O)(=O)N2[C@@H](C=O)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C16H15NO3S/c1-12-7-9-14(10-8-12)21(19,20)17-15(11-18)16(17)13-5-3-2-4-6-13/h2-11,15-16H,1H3/t15-,16-,17?/m0/s1
InChIKeyQOGNBJVSDGQAFD-PYNWJHIZSA-N
XLogP2.31
TPSA54.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-1-(4-methylphenyl)sulfonyl-2-phenyl-3-[(E)-2-phenylethenyl]aziridine
CID 15252099
(2S,3S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine
CID 24764030
trimethyl-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]silane
CID 15500792
(2S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carbaldehyde
CID 58434618
(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3-phenylaziridine
CID 101340781
(2R,3R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridine
CID 11617134
(2S,3S)-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxamide
CID 15326329
(2R,3R,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,3,5-triphenylpiperazine
CID 134953521
2,2-dimethyl-1-[(2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]propan-1-one
CID 10066920
(2S,3R,4S)-3-bromo-1-(4-methylphenyl)sulfonyl-2-phenyl-4-propan-2-ylazetidine
CID 101070988
(R)-[(2S,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]-phenylmethanol
CID 102373671
(3R,4S)-1-(4-methylphenyl)sulfonyl-4-phenyl-3-[(Z)-2-phenylethenyl]azetidin-2-one
CID 102167394

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carbaldehyde?
The IUPAC name of (2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carbaldehyde (CID 134884122) is (2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carbaldehyde.
What is the SMILES notation for (2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carbaldehyde?
The canonical SMILES for (2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carbaldehyde is Cc1ccc(S(=O)(=O)N2[C@@H](C=O)[C@@H]2c2ccccc2)cc1.
What is the InChIKey of (2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carbaldehyde?
The InChIKey is QOGNBJVSDGQAFD-PYNWJHIZSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-12-7-9-14(10-8-12)21(19,20)17-15(11-18)16(17)13-5-3-2-4-6-13/h2-11,15-16H,1H3/t15-,16-,17?/m0/s1.
What are the key properties of (2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carbaldehyde?
(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carbaldehyde has a molecular weight of 301.37 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carbaldehyde is sourced from PubChem (CID 134884122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).