(1-amino-1-oxopropan-2-yl) 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate

C17H17N3O8S — CID 4853346

IUPAC(1-amino-1-oxopropan-2-yl) 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate
SMILESCOc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc(C(=O)OC(C)C(N)=O)c1
InChIInChI=1S/C17H17N3O8S/c1-10(16(18)21)28-17(22)11-4-3-5-13(8-11)29(25,26)19-14-9-12(20(23)24)6-7-15(14)27-2/h3-10,19H,1-2H3,(H2,18,21)
InChIKeyXXOMGJNXEPWWOP-UHFFFAOYSA-N
MW423.40 g/mol
LogP1.43
Rot. Bonds8

About (1-amino-1-oxopropan-2-yl) 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate

(1-amino-1-oxopropan-2-yl) 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate (PubChem CID 4853346) has the molecular formula C17H17N3O8S and a molecular weight of 423.40 g/mol. Its IUPAC name is (1-amino-1-oxopropan-2-yl) 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name(1-amino-1-oxopropan-2-yl) 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate
PubChem CID4853346
Molecular FormulaC17H17N3O8S
Molecular Weight423.40 g/mol
Exact Mass423.07
IUPAC Name(1-amino-1-oxopropan-2-yl) 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate
SMILESCOc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc(C(=O)OC(C)C(N)=O)c1
InChIInChI=1S/C17H17N3O8S/c1-10(16(18)21)28-17(22)11-4-3-5-13(8-11)29(25,26)19-14-9-12(20(23)24)6-7-15(14)27-2/h3-10,19H,1-2H3,(H2,18,21)
InChIKeyXXOMGJNXEPWWOP-UHFFFAOYSA-N
XLogP1.43
TPSA167.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
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'}

Analyze (1-amino-1-oxopropan-2-yl) 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate
CID 2481912
N-(3,5-dimethylphenyl)-3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide
CID 26696362
N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
CID 798871
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 2495314
3-cyano-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
CID 7938488
N-(cyclohexylmethyl)-3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide
CID 2687868
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate
CID 42969801
propan-2-yl 3-[(2-methoxyphenyl)sulfamoyl]benzoate
CID 35468470
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 2636175
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2591165
N-(2,5-dimethoxyphenyl)-3-nitrobenzenesulfonamide
CID 2885763
N-[2-(3-chlorophenyl)ethyl]-3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide
CID 39731277

Frequently Asked Questions

What is the IUPAC name of (1-amino-1-oxopropan-2-yl) 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate?
The IUPAC name of (1-amino-1-oxopropan-2-yl) 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate (CID 4853346) is (1-amino-1-oxopropan-2-yl) 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate.
What is the SMILES notation for (1-amino-1-oxopropan-2-yl) 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate?
The canonical SMILES for (1-amino-1-oxopropan-2-yl) 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate is COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc(C(=O)OC(C)C(N)=O)c1.
What is the InChIKey of (1-amino-1-oxopropan-2-yl) 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate?
The InChIKey is XXOMGJNXEPWWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O8S/c1-10(16(18)21)28-17(22)11-4-3-5-13(8-11)29(25,26)19-14-9-12(20(23)24)6-7-15(14)27-2/h3-10,19H,1-2H3,(H2,18,21).
What are the key properties of (1-amino-1-oxopropan-2-yl) 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate?
(1-amino-1-oxopropan-2-yl) 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate has a molecular weight of 423.40 g/mol, XLogP of 1.43, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-1-oxopropan-2-yl) 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate is sourced from PubChem (CID 4853346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).