dimethyl 2-[1-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridin-2-yl]pentylidene]propanedioate

C25H28N2O8S — CID 102207925

IUPACdimethyl 2-[1-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridin-2-yl]pentylidene]propanedioate
SMILESCCCCC(=C(C(=O)OC)C(=O)OC)[C@@H]1[C@H](c2ccc([N+](=O)[O-])cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H28N2O8S/c1-5-6-7-20(21(24(28)34-3)25(29)35-4)23-22(17-10-12-18(13-11-17)27(30)31)26(23)36(32,33)19-14-8-16(2)9-15-19/h8-15,22-23H,5-7H2,1-4H3/t22-,23+,26?/m0/s1
InChIKeyIJMDNJUENUWPFB-MXKXXCEUSA-N
MW516.57 g/mol
LogP3.85
Rot. Bonds10

About dimethyl 2-[1-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridin-2-yl]pentylidene]propanedioate

dimethyl 2-[1-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridin-2-yl]pentylidene]propanedioate (PubChem CID 102207925) has the molecular formula C25H28N2O8S and a molecular weight of 516.57 g/mol. Its IUPAC name is dimethyl 2-[1-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridin-2-yl]pentylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[1-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridin-2-yl]pentylidene]propanedioate
PubChem CID102207925
Molecular FormulaC25H28N2O8S
Molecular Weight516.57 g/mol
Exact Mass516.16
IUPAC Namedimethyl 2-[1-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridin-2-yl]pentylidene]propanedioate
SMILESCCCCC(=C(C(=O)OC)C(=O)OC)[C@@H]1[C@H](c2ccc([N+](=O)[O-])cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H28N2O8S/c1-5-6-7-20(21(24(28)34-3)25(29)35-4)23-22(17-10-12-18(13-11-17)27(30)31)26(23)36(32,33)19-14-8-16(2)9-15-19/h8-15,22-23H,5-7H2,1-4H3/t22-,23+,26?/m0/s1
InChIKeyIJMDNJUENUWPFB-MXKXXCEUSA-N
XLogP3.85
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.57
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3-phenylaziridine
CID 101340781
methyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)aziridine-2-carboxylate
CID 11888372
(2R,3R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridine
CID 11617134
(2R,5S)-5-ethyl-2-(4-methylphenyl)-1-(4-nitrophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
CID 16655575
2,2-dimethyl-1-[(2R,3S)-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]propan-1-one
CID 15206931
(2S,3S)-N,N-dimethyl-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxamide
CID 102330824
methyl 3-[4-[hydroxy(oxido)amino]phenyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 163165098
tert-butyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)aziridine-2-carboxylate
CID 12964596
ethyl (E)-2-[(2S,3R)-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-3-phenylprop-2-enoate
CID 177447242
ethyl (2R,3S)-1-butyl-3-(4-nitrophenyl)aziridine-2-carboxylate
CID 134985601
N-(4-nitrophenyl)sulfonylpentanamide
CID 162405454
methyl (2R,4R,5S)-5-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-4-(4-nitrophenyl)-2-phenyl-1,3-oxazolidine-5-carboxylate
CID 132536195

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[1-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridin-2-yl]pentylidene]propanedioate?
The IUPAC name of dimethyl 2-[1-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridin-2-yl]pentylidene]propanedioate (CID 102207925) is dimethyl 2-[1-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridin-2-yl]pentylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[1-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridin-2-yl]pentylidene]propanedioate?
The canonical SMILES for dimethyl 2-[1-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridin-2-yl]pentylidene]propanedioate is CCCCC(=C(C(=O)OC)C(=O)OC)[C@@H]1[C@H](c2ccc([N+](=O)[O-])cc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of dimethyl 2-[1-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridin-2-yl]pentylidene]propanedioate?
The InChIKey is IJMDNJUENUWPFB-MXKXXCEUSA-N. The full InChI is InChI=1S/C25H28N2O8S/c1-5-6-7-20(21(24(28)34-3)25(29)35-4)23-22(17-10-12-18(13-11-17)27(30)31)26(23)36(32,33)19-14-8-16(2)9-15-19/h8-15,22-23H,5-7H2,1-4H3/t22-,23+,26?/m0/s1.
What are the key properties of dimethyl 2-[1-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridin-2-yl]pentylidene]propanedioate?
dimethyl 2-[1-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridin-2-yl]pentylidene]propanedioate has a molecular weight of 516.57 g/mol, XLogP of 3.85, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[1-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridin-2-yl]pentylidene]propanedioate is sourced from PubChem (CID 102207925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).