[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate

C18H17ClN4O8S — CID 42966853

IUPAC[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESO=C(COC(=O)C1CC(O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-])Nc1ccc(Cl)cn1
InChIInChI=1S/C18H17ClN4O8S/c19-11-5-6-16(20-8-11)21-17(25)10-31-18(26)14-7-12(24)9-22(14)32(29,30)15-4-2-1-3-13(15)23(27)28/h1-6,8,12,14,24H,7,9-10H2,(H,20,21,25)
InChIKeyILVXUPAGXRMXFL-UHFFFAOYSA-N
MW484.87 g/mol
LogP0.95
Rot. Bonds7

About [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate

[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 42966853) has the molecular formula C18H17ClN4O8S and a molecular weight of 484.87 g/mol. Its IUPAC name is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID42966853
Molecular FormulaC18H17ClN4O8S
Molecular Weight484.87 g/mol
Exact Mass484.05
IUPAC Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESO=C(COC(=O)C1CC(O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-])Nc1ccc(Cl)cn1
InChIInChI=1S/C18H17ClN4O8S/c19-11-5-6-16(20-8-11)21-17(25)10-31-18(26)14-7-12(24)9-22(14)32(29,30)15-4-2-1-3-13(15)23(27)28/h1-6,8,12,14,24H,7,9-10H2,(H,20,21,25)
InChIKeyILVXUPAGXRMXFL-UHFFFAOYSA-N
XLogP0.95
TPSA169.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.87
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

phenacyl (2S,4R)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate
CID 41114667
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2S,4S)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 97289162
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S,4S)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2426675
[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] (2R,4S)-1-(3,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 98418843
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 3437214
[2-oxo-2-(pyrimidin-2-ylamino)ethyl] (2S,4R)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 41255621
[2-(3-chloroanilino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307652
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55926815
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55925558
[2-(2-ethylanilino)-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55926099
[2-(2-methoxyanilino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307937
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (2S,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 2085762

Frequently Asked Questions

What is the IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate (CID 42966853) is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate is O=C(COC(=O)C1CC(O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-])Nc1ccc(Cl)cn1.
What is the InChIKey of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is ILVXUPAGXRMXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O8S/c19-11-5-6-16(20-8-11)21-17(25)10-31-18(26)14-7-12(24)9-22(14)32(29,30)15-4-2-1-3-13(15)23(27)28/h1-6,8,12,14,24H,7,9-10H2,(H,20,21,25).
What are the key properties of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate?
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 484.87 g/mol, XLogP of 0.95, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 42966853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).