methyl 2-(tert-butylsulfamoyl)-4-nitrobenzoate

C12H16N2O6S — CID 15240542

IUPACmethyl 2-(tert-butylsulfamoyl)-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C12H16N2O6S/c1-12(2,3)13-21(18,19)10-7-8(14(16)17)5-6-9(10)11(15)20-4/h5-7,13H,1-4H3
InChIKeyLLMRTUUDLDVSAY-UHFFFAOYSA-N
MW316.34 g/mol
LogP1.46
Rot. Bonds4

About methyl 2-(tert-butylsulfamoyl)-4-nitrobenzoate

methyl 2-(tert-butylsulfamoyl)-4-nitrobenzoate (PubChem CID 15240542) has the molecular formula C12H16N2O6S and a molecular weight of 316.34 g/mol. Its IUPAC name is methyl 2-(tert-butylsulfamoyl)-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-(tert-butylsulfamoyl)-4-nitrobenzoate
PubChem CID15240542
Molecular FormulaC12H16N2O6S
Molecular Weight316.34 g/mol
Exact Mass316.07
IUPAC Namemethyl 2-(tert-butylsulfamoyl)-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C12H16N2O6S/c1-12(2,3)13-21(18,19)10-7-8(14(16)17)5-6-9(10)11(15)20-4/h5-7,13H,1-4H3
InChIKeyLLMRTUUDLDVSAY-UHFFFAOYSA-N
XLogP1.46
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 51.46
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'}

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Related Compounds

2-amino-N-tert-butyl-5-nitrobenzenesulfonamide
CID 62148445
methyl 2-tert-butyl-5-nitrobenzoate
CID 20815738
CID 175897121
CID 175897121
2-methylperoxycarbonyl-5-nitrobenzenesulfonic acid
CID 54052650
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
methyl 2-methoxy-4-nitrobenzoate
CID 10798535
N-tert-butyl-5-nitro-2-(propylamino)benzenesulfonamide
CID 62148960
N-tert-butyl-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 17410019
N-tert-butyl-3-chloro-2-hydroxy-5-nitrobenzenesulfonamide
CID 19966612
methyl 2-[[(1R)-1-(3,4-difluorophenyl)ethyl]-methylsulfamoyl]-4-nitrobenzoate
CID 99790488
methyl 2-ethyl-5-nitrobenzoate
CID 54220219
methyl 2-cyclopropyl-4-nitrobenzoate
CID 71252214

Frequently Asked Questions

What is the IUPAC name of methyl 2-(tert-butylsulfamoyl)-4-nitrobenzoate?
The IUPAC name of methyl 2-(tert-butylsulfamoyl)-4-nitrobenzoate (CID 15240542) is methyl 2-(tert-butylsulfamoyl)-4-nitrobenzoate.
What is the SMILES notation for methyl 2-(tert-butylsulfamoyl)-4-nitrobenzoate?
The canonical SMILES for methyl 2-(tert-butylsulfamoyl)-4-nitrobenzoate is COC(=O)c1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)(C)C.
What is the InChIKey of methyl 2-(tert-butylsulfamoyl)-4-nitrobenzoate?
The InChIKey is LLMRTUUDLDVSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6S/c1-12(2,3)13-21(18,19)10-7-8(14(16)17)5-6-9(10)11(15)20-4/h5-7,13H,1-4H3.
What are the key properties of methyl 2-(tert-butylsulfamoyl)-4-nitrobenzoate?
methyl 2-(tert-butylsulfamoyl)-4-nitrobenzoate has a molecular weight of 316.34 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(tert-butylsulfamoyl)-4-nitrobenzoate is sourced from PubChem (CID 15240542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).