[(1R)-1-[(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]prop-2-ynyl] 4-chlorobenzoate

C26H22ClNO4S — CID 16680228

IUPAC[(1R)-1-[(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]prop-2-ynyl] 4-chlorobenzoate
SMILESC#C[C@@H](OC(=O)c1ccc(Cl)cc1)[C@@]1(C)[C@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H22ClNO4S/c1-4-23(32-25(29)20-12-14-21(27)15-13-20)26(3)24(19-8-6-5-7-9-19)28(26)33(30,31)22-16-10-18(2)11-17-22/h1,5-17,23-24H,2-3H3/t23-,24+,26+,28?/m1/s1
InChIKeyPEOSMGARAGGAJM-QVMLCMNVSA-N
MW479.99 g/mol
LogP5.01
Rot. Bonds6

About [(1R)-1-[(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]prop-2-ynyl] 4-chlorobenzoate

[(1R)-1-[(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]prop-2-ynyl] 4-chlorobenzoate (PubChem CID 16680228) has the molecular formula C26H22ClNO4S and a molecular weight of 479.99 g/mol. Its IUPAC name is [(1R)-1-[(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]prop-2-ynyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[(1R)-1-[(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]prop-2-ynyl] 4-chlorobenzoate
PubChem CID16680228
Molecular FormulaC26H22ClNO4S
Molecular Weight479.99 g/mol
Exact Mass479.10
IUPAC Name[(1R)-1-[(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]prop-2-ynyl] 4-chlorobenzoate
SMILESC#C[C@@H](OC(=O)c1ccc(Cl)cc1)[C@@]1(C)[C@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H22ClNO4S/c1-4-23(32-25(29)20-12-14-21(27)15-13-20)26(3)24(19-8-6-5-7-9-19)28(26)33(30,31)22-16-10-18(2)11-17-22/h1,5-17,23-24H,2-3H3/t23-,24+,26+,28?/m1/s1
InChIKeyPEOSMGARAGGAJM-QVMLCMNVSA-N
XLogP5.01
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.99
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carbaldehyde
CID 58434618
diethyl (2R,5S)-5-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate
CID 175667876
methyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate
CID 12025292
(4R,4aS,7aR)-5-[bis(4-chlorophenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4-phenyl-4a,7a-dihydro-4H-cyclopenta[b]pyridine
CID 12995676
dimethyl (2R,5S)-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate
CID 132522758
[(1S)-1-[(4S)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-5-oxo-1,3,2-oxazaborolidin-4-yl]ethyl] naphthalene-2-carboxylate
CID 101150168
[(1R)-1-[(2R,3S)-1-(4-chlorobenzoyl)-3-(2-methylpropyl)-2-propan-2-ylaziridin-2-yl]prop-2-ynyl] 4-chlorobenzoate
CID 102085031
(4-chlorophenyl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 1438183
dipropan-2-yl 1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridine-2,2-dicarboxylate
CID 132504864
dimethyl (2S,5R)-1-benzyl-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonyl-5-phenylimidazolidine-4,4-dicarboxylate
CID 102290086
diethyl 3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate
CID 101468739
[1-(benzenesulfonyl)-2-(4-chlorophenyl)-2-oxoethyl] 4-methylbenzenesulfonate
CID 12002946

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]prop-2-ynyl] 4-chlorobenzoate?
The IUPAC name of [(1R)-1-[(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]prop-2-ynyl] 4-chlorobenzoate (CID 16680228) is [(1R)-1-[(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]prop-2-ynyl] 4-chlorobenzoate.
What is the SMILES notation for [(1R)-1-[(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]prop-2-ynyl] 4-chlorobenzoate?
The canonical SMILES for [(1R)-1-[(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]prop-2-ynyl] 4-chlorobenzoate is C#C[C@@H](OC(=O)c1ccc(Cl)cc1)[C@@]1(C)[C@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(1R)-1-[(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]prop-2-ynyl] 4-chlorobenzoate?
The InChIKey is PEOSMGARAGGAJM-QVMLCMNVSA-N. The full InChI is InChI=1S/C26H22ClNO4S/c1-4-23(32-25(29)20-12-14-21(27)15-13-20)26(3)24(19-8-6-5-7-9-19)28(26)33(30,31)22-16-10-18(2)11-17-22/h1,5-17,23-24H,2-3H3/t23-,24+,26+,28?/m1/s1.
What are the key properties of [(1R)-1-[(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]prop-2-ynyl] 4-chlorobenzoate?
[(1R)-1-[(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]prop-2-ynyl] 4-chlorobenzoate has a molecular weight of 479.99 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]prop-2-ynyl] 4-chlorobenzoate is sourced from PubChem (CID 16680228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).