methyl 4-(2-methylpropoxysulfamoyl)benzoate

C12H17NO5S — CID 82715916

IUPACmethyl 4-(2-methylpropoxysulfamoyl)benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NOCC(C)C)cc1
InChIInChI=1S/C12H17NO5S/c1-9(2)8-18-13-19(15,16)11-6-4-10(5-7-11)12(14)17-3/h4-7,9,13H,8H2,1-3H3
InChIKeyQONBIYMXYRVHDW-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.34
Rot. Bonds6

About methyl 4-(2-methylpropoxysulfamoyl)benzoate

methyl 4-(2-methylpropoxysulfamoyl)benzoate (PubChem CID 82715916) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is methyl 4-(2-methylpropoxysulfamoyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-methylpropoxysulfamoyl)benzoate
PubChem CID82715916
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Namemethyl 4-(2-methylpropoxysulfamoyl)benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NOCC(C)C)cc1
InChIInChI=1S/C12H17NO5S/c1-9(2)8-18-13-19(15,16)11-6-4-10(5-7-11)12(14)17-3/h4-7,9,13H,8H2,1-3H3
InChIKeyQONBIYMXYRVHDW-UHFFFAOYSA-N
XLogP1.34
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-methylpropoxysulfamoyl)phenyl]acetamide
CID 82716009
4-butan-2-yl-N-(2-methylpropoxy)benzenesulfonamide
CID 82715696
methyl 4-(butan-2-ylsulfamoyl)benzoate
CID 60681168
methyl 4-(1-hydroxypropan-2-ylsulfamoyl)benzoate
CID 43476805
methyl 4-[(2-hydroxy-4-methylpentyl)sulfamoyl]benzoate
CID 103834428
2-[(4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 119142039
3-acetyl-N-(2-methylpropoxy)benzenesulfonamide
CID 82715915
methyl 4-[[2-methyl-3-(methylamino)propyl]sulfamoyl]benzoate
CID 115302902
3,4-difluoro-N-(2-methylpropoxy)benzenesulfonamide
CID 82715795
methyl 4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)sulfamoyl]benzoate
CID 17411637
methyl 4-[[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]sulfamoyl]benzoate
CID 40855028
methyl 4-(dicyclopropylmethylsulfamoyl)benzoate
CID 31847332

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-methylpropoxysulfamoyl)benzoate?
The IUPAC name of methyl 4-(2-methylpropoxysulfamoyl)benzoate (CID 82715916) is methyl 4-(2-methylpropoxysulfamoyl)benzoate.
What is the SMILES notation for methyl 4-(2-methylpropoxysulfamoyl)benzoate?
The canonical SMILES for methyl 4-(2-methylpropoxysulfamoyl)benzoate is COC(=O)c1ccc(S(=O)(=O)NOCC(C)C)cc1.
What is the InChIKey of methyl 4-(2-methylpropoxysulfamoyl)benzoate?
The InChIKey is QONBIYMXYRVHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-9(2)8-18-13-19(15,16)11-6-4-10(5-7-11)12(14)17-3/h4-7,9,13H,8H2,1-3H3.
What are the key properties of methyl 4-(2-methylpropoxysulfamoyl)benzoate?
methyl 4-(2-methylpropoxysulfamoyl)benzoate has a molecular weight of 287.34 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-methylpropoxysulfamoyl)benzoate is sourced from PubChem (CID 82715916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).