[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate

C22H25N3O8S — CID 5159053

IUPAC[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
SMILESCc1ccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H25N3O8S/c1-16-2-6-18(14-20(16)25(28)29)23-21(26)15-33-22(27)9-5-17-3-7-19(8-4-17)34(30,31)24-10-12-32-13-11-24/h2-4,6-8,14H,5,9-13,15H2,1H3,(H,23,26)
InChIKeyKJUZJMWNUFPKBY-UHFFFAOYSA-N
MW491.52 g/mol
LogP2.04
Rot. Bonds9

About [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate

[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate (PubChem CID 5159053) has the molecular formula C22H25N3O8S and a molecular weight of 491.52 g/mol. Its IUPAC name is [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
PubChem CID5159053
Molecular FormulaC22H25N3O8S
Molecular Weight491.52 g/mol
Exact Mass491.14
IUPAC Name[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
SMILESCc1ccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H25N3O8S/c1-16-2-6-18(14-20(16)25(28)29)23-21(26)15-33-22(27)9-5-17-3-7-19(8-4-17)34(30,31)24-10-12-32-13-11-24/h2-4,6-8,14H,5,9-13,15H2,1H3,(H,23,26)
InChIKeyKJUZJMWNUFPKBY-UHFFFAOYSA-N
XLogP2.04
TPSA145.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 52.04
H-Bond Donors ≤ 51
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-(2,3-dimethylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 2100125
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553913
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 55314449
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 30425129
2-oxopropyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 55316342
3-(4-methylphenyl)-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 19061853
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 29142216
(4-methylphenyl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 7824832
N-(4-methyl-3-sulfamoylphenyl)-2-(4-morpholin-4-ylsulfonylphenoxy)acetamide
CID 30835139
N-(4-methoxyphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 7733845
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 43026583
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2087430

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
The IUPAC name of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate (CID 5159053) is [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate.
What is the SMILES notation for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
The canonical SMILES for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate is Cc1ccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
The InChIKey is KJUZJMWNUFPKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O8S/c1-16-2-6-18(14-20(16)25(28)29)23-21(26)15-33-22(27)9-5-17-3-7-19(8-4-17)34(30,31)24-10-12-32-13-11-24/h2-4,6-8,14H,5,9-13,15H2,1H3,(H,23,26).
What are the key properties of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate has a molecular weight of 491.52 g/mol, XLogP of 2.04, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate is sourced from PubChem (CID 5159053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).