[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate

C22H21N3O9S — CID 2118377

IUPAC[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIInChI=1S/C22H21N3O9S/c1-14(21(26)24-19-12-16(25(28)29)7-10-20(19)32-2)34-22(27)15-5-8-18(9-6-15)35(30,31)23-13-17-4-3-11-33-17/h3-12,14,23H,13H2,1-2H3,(H,24,26)/t14-/m0/s1
InChIKeyFXMMAAPHNIIOKB-AWEZNQCLSA-N
MW503.49 g/mol
LogP2.86
Rot. Bonds10

About [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate

[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate (PubChem CID 2118377) has the molecular formula C22H21N3O9S and a molecular weight of 503.49 g/mol. Its IUPAC name is [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate
PubChem CID2118377
Molecular FormulaC22H21N3O9S
Molecular Weight503.49 g/mol
Exact Mass503.10
IUPAC Name[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIInChI=1S/C22H21N3O9S/c1-14(21(26)24-19-12-16(25(28)29)7-10-20(19)32-2)34-22(27)15-5-8-18(9-6-15)35(30,31)23-13-17-4-3-11-33-17/h3-12,14,23H,13H2,1-2H3,(H,24,26)/t14-/m0/s1
InChIKeyFXMMAAPHNIIOKB-AWEZNQCLSA-N
XLogP2.86
TPSA167.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.49
LogP ≤ 52.86
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

[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate
CID 55314600
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 2550072
(1-anilino-1-oxopropan-2-yl) 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 4791564
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 3533023
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510158
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2591165
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
CID 2117709
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 2098581
3-oxobutan-2-yl 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 45353023
N-[5-(furan-2-ylmethylsulfamoyl)-2-methoxyphenyl]acetamide
CID 2991258
4-(furan-2-ylmethylsulfamoyl)-N-(2-methyl-5-nitrophenyl)benzamide
CID 55347552
[(2R)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 41297262

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate?
The IUPAC name of [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate (CID 2118377) is [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate.
What is the SMILES notation for [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate?
The canonical SMILES for [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate is COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1.
What is the InChIKey of [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate?
The InChIKey is FXMMAAPHNIIOKB-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H21N3O9S/c1-14(21(26)24-19-12-16(25(28)29)7-10-20(19)32-2)34-22(27)15-5-8-18(9-6-15)35(30,31)23-13-17-4-3-11-33-17/h3-12,14,23H,13H2,1-2H3,(H,24,26)/t14-/m0/s1.
What are the key properties of [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate?
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate has a molecular weight of 503.49 g/mol, XLogP of 2.86, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate is sourced from PubChem (CID 2118377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).