2-methylpropyl 4-fluoro-3-nitro-5-sulfamoylbenzoate

C11H13FN2O6S — CID 65382478

IUPAC2-methylpropyl 4-fluoro-3-nitro-5-sulfamoylbenzoate
SMILESCC(C)COC(=O)c1cc([N+](=O)[O-])c(F)c(S(N)(=O)=O)c1
InChIInChI=1S/C11H13FN2O6S/c1-6(2)5-20-11(15)7-3-8(14(16)17)10(12)9(4-7)21(13,18)19/h3-4,6H,5H2,1-2H3,(H2,13,18,19)
InChIKeyWNQULHOMNGNMML-UHFFFAOYSA-N
MW320.30 g/mol
LogP1.19
Rot. Bonds5

About 2-methylpropyl 4-fluoro-3-nitro-5-sulfamoylbenzoate

2-methylpropyl 4-fluoro-3-nitro-5-sulfamoylbenzoate (PubChem CID 65382478) has the molecular formula C11H13FN2O6S and a molecular weight of 320.30 g/mol. Its IUPAC name is 2-methylpropyl 4-fluoro-3-nitro-5-sulfamoylbenzoate.

Molecular Properties

Compound Name2-methylpropyl 4-fluoro-3-nitro-5-sulfamoylbenzoate
PubChem CID65382478
Molecular FormulaC11H13FN2O6S
Molecular Weight320.30 g/mol
Exact Mass320.05
IUPAC Name2-methylpropyl 4-fluoro-3-nitro-5-sulfamoylbenzoate
SMILESCC(C)COC(=O)c1cc([N+](=O)[O-])c(F)c(S(N)(=O)=O)c1
InChIInChI=1S/C11H13FN2O6S/c1-6(2)5-20-11(15)7-3-8(14(16)17)10(12)9(4-7)21(13,18)19/h3-4,6H,5H2,1-2H3,(H2,13,18,19)
InChIKeyWNQULHOMNGNMML-UHFFFAOYSA-N
XLogP1.19
TPSA129.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-methylpropyl 4-fluoro-3-nitro-5-sulfamoylbenzoate 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

2-methylpropyl 4-chloro-3,5-dinitrobenzoate
CID 3479605
2-methylpropyl 4-methyl-3-sulfamoylbenzoate
CID 60730483
2-methylpropyl 2-methyl-5-nitro-3-sulfamoylbenzoate
CID 65381054
methyl 4-chloro-3-nitro-5-sulfamoylbenzoate
CID 18945444
ethyl 4-fluoro-3-methyl-5-nitrobenzoate
CID 63210460
cyclopropylmethyl 4-methyl-3-nitro-5-sulfamoylbenzoate
CID 65381431
2,6-difluoro-N,N-dimethyl-3-nitro-5-sulfamoylbenzamide
CID 79773474
2-propan-2-yloxyethyl 4-fluoro-3-methyl-5-sulfamoylbenzoate
CID 65382691
5-acetyl-2-methyl-3-nitrobenzenesulfonamide
CID 63839838
2-methylpropyl 4-[(4-methyl-3-nitrobenzoyl)amino]benzoate
CID 1184408
3-fluoro-2-methyl-4-nitrobenzenesulfonamide
CID 135743403
5-(2-methylpropoxycarbonyl)benzene-1,3-dicarboxylic acid
CID 91210060

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-fluoro-3-nitro-5-sulfamoylbenzoate?
The IUPAC name of 2-methylpropyl 4-fluoro-3-nitro-5-sulfamoylbenzoate (CID 65382478) is 2-methylpropyl 4-fluoro-3-nitro-5-sulfamoylbenzoate.
What is the SMILES notation for 2-methylpropyl 4-fluoro-3-nitro-5-sulfamoylbenzoate?
The canonical SMILES for 2-methylpropyl 4-fluoro-3-nitro-5-sulfamoylbenzoate is CC(C)COC(=O)c1cc([N+](=O)[O-])c(F)c(S(N)(=O)=O)c1.
What is the InChIKey of 2-methylpropyl 4-fluoro-3-nitro-5-sulfamoylbenzoate?
The InChIKey is WNQULHOMNGNMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O6S/c1-6(2)5-20-11(15)7-3-8(14(16)17)10(12)9(4-7)21(13,18)19/h3-4,6H,5H2,1-2H3,(H2,13,18,19).
What are the key properties of 2-methylpropyl 4-fluoro-3-nitro-5-sulfamoylbenzoate?
2-methylpropyl 4-fluoro-3-nitro-5-sulfamoylbenzoate has a molecular weight of 320.30 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-fluoro-3-nitro-5-sulfamoylbenzoate is sourced from PubChem (CID 65382478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).