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

C17H17NO3S — CID 58434618

IUPAC(2S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carbaldehyde
SMILESCc1ccc(S(=O)(=O)N2C(c3ccccc3)[C@@]2(C)C=O)cc1
InChIInChI=1S/C17H17NO3S/c1-13-8-10-15(11-9-13)22(20,21)18-16(17(18,2)12-19)14-6-4-3-5-7-14/h3-12,16H,1-2H3/t16?,17-,18?/m1/s1
InChIKeyLWXZIYXAIMITEB-LXPRWKDFSA-N
MW315.39 g/mol
LogP2.70
Rot. Bonds4

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

(2S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carbaldehyde (PubChem CID 58434618) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is (2S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carbaldehyde.

Molecular Properties

Compound Name(2S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carbaldehyde
PubChem CID58434618
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name(2S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carbaldehyde
SMILESCc1ccc(S(=O)(=O)N2C(c3ccccc3)[C@@]2(C)C=O)cc1
InChIInChI=1S/C17H17NO3S/c1-13-8-10-15(11-9-13)22(20,21)18-16(17(18,2)12-19)14-6-4-3-5-7-14/h3-12,16H,1-2H3/t16?,17-,18?/m1/s1
InChIKeyLWXZIYXAIMITEB-LXPRWKDFSA-N
XLogP2.70
TPSA54.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.70
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

(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carbaldehyde
CID 134884122
2-(4-methylphenyl)sulfonyl-3-phenyloxaziridine
CID 10967742
3-(4-methylphenyl)sulfonyl-6-phenyl-3-azabicyclo[3.1.0]hexane-1-carbaldehyde
CID 162367534
(1S)-2-(4-methylphenyl)sulfonyl-1-phenyl-2-azaspiro[3.6]decan-3-one
CID 101161455
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
(2S,3S)-1-(4-methylphenyl)sulfonyl-2-phenyl-3-[(E)-2-phenylethenyl]aziridine
CID 15252099
2-[(1R,3R,5S)-2-(4-methylphenyl)sulfonyl-3-phenyl-2-azabicyclo[3.2.0]heptan-1-yl]acetaldehyde
CID 101488137
methyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate
CID 12025292
1-(4-methylphenyl)sulfonyl-3,4-diphenyl-3,6-dihydro-2H-pyridine
CID 102402863
3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628
(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3-phenylaziridine
CID 101340781
(2S,3S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine
CID 24764030

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carbaldehyde?
The IUPAC name of (2S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carbaldehyde (CID 58434618) is (2S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carbaldehyde.
What is the SMILES notation for (2S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carbaldehyde?
The canonical SMILES for (2S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carbaldehyde is Cc1ccc(S(=O)(=O)N2C(c3ccccc3)[C@@]2(C)C=O)cc1.
What is the InChIKey of (2S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carbaldehyde?
The InChIKey is LWXZIYXAIMITEB-LXPRWKDFSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-13-8-10-15(11-9-13)22(20,21)18-16(17(18,2)12-19)14-6-4-3-5-7-14/h3-12,16H,1-2H3/t16?,17-,18?/m1/s1.
What are the key properties of (2S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carbaldehyde?
(2S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carbaldehyde has a molecular weight of 315.39 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carbaldehyde is sourced from PubChem (CID 58434618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).