[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate

C17H17N3O8S — CID 55312104

IUPAC[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
SMILESCOc1ccc(S(N)(=O)=O)cc1C(=O)OC(C)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H17N3O8S/c1-10(16(21)19-11-4-3-5-12(8-11)20(23)24)28-17(22)14-9-13(29(18,25)26)6-7-15(14)27-2/h3-10H,1-2H3,(H,19,21)(H2,18,25,26)
InChIKeyBHOHVVLWMJCQQW-UHFFFAOYSA-N
MW423.40 g/mol
LogP1.43
Rot. Bonds7

About [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate

[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate (PubChem CID 55312104) has the molecular formula C17H17N3O8S and a molecular weight of 423.40 g/mol. Its IUPAC name is [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
PubChem CID55312104
Molecular FormulaC17H17N3O8S
Molecular Weight423.40 g/mol
Exact Mass423.07
IUPAC Name[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
SMILESCOc1ccc(S(N)(=O)=O)cc1C(=O)OC(C)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H17N3O8S/c1-10(16(21)19-11-4-3-5-12(8-11)20(23)24)28-17(22)14-9-13(29(18,25)26)6-7-15(14)27-2/h3-10H,1-2H3,(H,19,21)(H2,18,25,26)
InChIKeyBHOHVVLWMJCQQW-UHFFFAOYSA-N
XLogP1.43
TPSA167.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 51.43
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

[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate
CID 55402558
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 7467980
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 8985601
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 55422046
[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 16518322
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)-3-methoxybenzoate
CID 55326225
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 16518323
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-methoxy-5-nitrobenzoate
CID 46608689
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 8942718
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 8942720
[1-(3-nitroanilino)-1-oxopropan-2-yl] 1-methylindole-3-carboxylate
CID 55385435
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate
CID 46608725

Frequently Asked Questions

What is the IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate?
The IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate (CID 55312104) is [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate.
What is the SMILES notation for [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate?
The canonical SMILES for [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate is COc1ccc(S(N)(=O)=O)cc1C(=O)OC(C)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate?
The InChIKey is BHOHVVLWMJCQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O8S/c1-10(16(21)19-11-4-3-5-12(8-11)20(23)24)28-17(22)14-9-13(29(18,25)26)6-7-15(14)27-2/h3-10H,1-2H3,(H,19,21)(H2,18,25,26).
What are the key properties of [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate?
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate has a molecular weight of 423.40 g/mol, XLogP of 1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate is sourced from PubChem (CID 55312104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).