[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

C22H25N3O8S — CID 55926815

IUPAC[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CC(O)C[C@H]2C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1C
InChIInChI=1S/C22H25N3O8S/c1-13-5-7-18(8-15(13)3)34(31,32)24-11-17(26)10-20(24)22(28)33-12-21(27)23-19-9-16(25(29)30)6-4-14(19)2/h4-9,17,20,26H,10-12H2,1-3H3,(H,23,27)/t17?,20-/m0/s1
InChIKeyWCEJZDTWIOFTGO-OZBJMMHXSA-N
MW491.52 g/mol
LogP1.83
Rot. Bonds7

About [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 55926815) has the molecular formula C22H25N3O8S and a molecular weight of 491.52 g/mol. Its IUPAC name is [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
PubChem CID55926815
Molecular FormulaC22H25N3O8S
Molecular Weight491.52 g/mol
Exact Mass491.14
IUPAC Name[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CC(O)C[C@H]2C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1C
InChIInChI=1S/C22H25N3O8S/c1-13-5-7-18(8-15(13)3)34(31,32)24-11-17(26)10-20(24)22(28)33-12-21(27)23-19-9-16(25(29)30)6-4-14(19)2/h4-9,17,20,26H,10-12H2,1-3H3,(H,23,27)/t17?,20-/m0/s1
InChIKeyWCEJZDTWIOFTGO-OZBJMMHXSA-N
XLogP1.83
TPSA156.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (2S,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 129375692
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (2S,4R)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 129375691
[2-(2-methoxyanilino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307937
[2-(2-ethylanilino)-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55926099
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55925558
[2-(carbamoylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307662
[2-oxo-2-(pentan-3-ylamino)ethyl] (2S,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 8881730
[2-(cyclopropylamino)-2-oxoethyl] (2S,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 11934570
(2-amino-2-oxoethyl) (2S,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 11934568
[2-(methylcarbamoylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307663
[2-(butylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307677
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2S,4S)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 97289162

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (CID 55926815) is [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is Cc1ccc(S(=O)(=O)N2CC(O)C[C@H]2C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1C.
What is the InChIKey of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is WCEJZDTWIOFTGO-OZBJMMHXSA-N. The full InChI is InChI=1S/C22H25N3O8S/c1-13-5-7-18(8-15(13)3)34(31,32)24-11-17(26)10-20(24)22(28)33-12-21(27)23-19-9-16(25(29)30)6-4-14(19)2/h4-9,17,20,26H,10-12H2,1-3H3,(H,23,27)/t17?,20-/m0/s1.
What are the key properties of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 491.52 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 55926815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).