dipropan-2-yl 1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridine-2,2-dicarboxylate

C23H26N2O8S — CID 132504864

IUPACdipropan-2-yl 1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridine-2,2-dicarboxylate
SMILESCc1ccc(S(=O)(=O)N2C(c3ccc([N+](=O)[O-])cc3)C2(C(=O)OC(C)C)C(=O)OC(C)C)cc1
InChIInChI=1S/C23H26N2O8S/c1-14(2)32-21(26)23(22(27)33-15(3)4)20(17-8-10-18(11-9-17)25(28)29)24(23)34(30,31)19-12-6-16(5)7-13-19/h6-15,20H,1-5H3
InChIKeyZKCBARSOKCZGNG-UHFFFAOYSA-N
MW490.53 g/mol
LogP3.29
Rot. Bonds8

About dipropan-2-yl 1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridine-2,2-dicarboxylate

dipropan-2-yl 1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridine-2,2-dicarboxylate (PubChem CID 132504864) has the molecular formula C23H26N2O8S and a molecular weight of 490.53 g/mol. Its IUPAC name is dipropan-2-yl 1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridine-2,2-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl 1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridine-2,2-dicarboxylate
PubChem CID132504864
Molecular FormulaC23H26N2O8S
Molecular Weight490.53 g/mol
Exact Mass490.14
IUPAC Namedipropan-2-yl 1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridine-2,2-dicarboxylate
SMILESCc1ccc(S(=O)(=O)N2C(c3ccc([N+](=O)[O-])cc3)C2(C(=O)OC(C)C)C(=O)OC(C)C)cc1
InChIInChI=1S/C23H26N2O8S/c1-14(2)32-21(26)23(22(27)33-15(3)4)20(17-8-10-18(11-9-17)25(28)29)24(23)34(30,31)19-12-6-16(5)7-13-19/h6-15,20H,1-5H3
InChIKeyZKCBARSOKCZGNG-UHFFFAOYSA-N
XLogP3.29
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dipropan-2-yl 1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridine-2,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl 3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate
CID 101468739
methyl (2R,4R,5S)-5-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-4-(4-nitrophenyl)-2-phenyl-1,3-oxazolidine-5-carboxylate
CID 132536195
(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3-phenylaziridine
CID 101340781
dipropan-2-yl 1-(4-methylphenyl)sulfonylpiperidine-4,4-dicarboxylate
CID 86811230
(2R,3R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridine
CID 11617134
2-(4-methylphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9326648
tert-butyl (3R,4S,5R)-3-hydroxy-3-methyl-1-(4-methylphenyl)sulfonyl-5-(4-nitrophenyl)piperidine-4-carboxylate
CID 134954132
(2R,5S)-5-ethyl-2-(4-methylphenyl)-1-(4-nitrophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
CID 16655575
dimethyl 2-[1-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridin-2-yl]pentylidene]propanedioate
CID 102207925
1-(4-methylphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 154576516
dimethyl (2S,5R)-1-benzyl-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonyl-5-(4-propan-2-ylphenyl)imidazolidine-4,4-dicarboxylate
CID 102290088
propan-2-yl 2-(4-nitrophenyl)acetate
CID 86145562

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridine-2,2-dicarboxylate?
The IUPAC name of dipropan-2-yl 1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridine-2,2-dicarboxylate (CID 132504864) is dipropan-2-yl 1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridine-2,2-dicarboxylate.
What is the SMILES notation for dipropan-2-yl 1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridine-2,2-dicarboxylate?
The canonical SMILES for dipropan-2-yl 1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridine-2,2-dicarboxylate is Cc1ccc(S(=O)(=O)N2C(c3ccc([N+](=O)[O-])cc3)C2(C(=O)OC(C)C)C(=O)OC(C)C)cc1.
What is the InChIKey of dipropan-2-yl 1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridine-2,2-dicarboxylate?
The InChIKey is ZKCBARSOKCZGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O8S/c1-14(2)32-21(26)23(22(27)33-15(3)4)20(17-8-10-18(11-9-17)25(28)29)24(23)34(30,31)19-12-6-16(5)7-13-19/h6-15,20H,1-5H3.
What are the key properties of dipropan-2-yl 1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridine-2,2-dicarboxylate?
dipropan-2-yl 1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridine-2,2-dicarboxylate has a molecular weight of 490.53 g/mol, XLogP of 3.29, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridine-2,2-dicarboxylate is sourced from PubChem (CID 132504864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).