3-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoic acid

C12H17NO5S — CID 54876161

IUPAC3-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoic acid
SMILESCOCC(C)N(C)S(=O)(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C12H17NO5S/c1-9(8-18-3)13(2)19(16,17)11-6-4-5-10(7-11)12(14)15/h4-7,9H,8H2,1-3H3,(H,14,15)
InChIKeyXRBAZRWCCVXYLW-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.04
Rot. Bonds6

About 3-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoic acid

3-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoic acid (PubChem CID 54876161) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is 3-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoic acid
PubChem CID54876161
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name3-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoic acid
SMILESCOCC(C)N(C)S(=O)(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C12H17NO5S/c1-9(8-18-3)13(2)19(16,17)11-6-4-5-10(7-11)12(14)15/h4-7,9H,8H2,1-3H3,(H,14,15)
InChIKeyXRBAZRWCCVXYLW-UHFFFAOYSA-N
XLogP1.04
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-hydroxyethyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 61455972
3-amino-4-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoic acid
CID 81471352
2-methoxy-5-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoic acid
CID 60951886
3-[bis(2-methoxyethyl)sulfamoyl]benzoic acid
CID 2119389
N-ethyl-N-(1-methoxypropan-2-yl)-3-propanoylbenzenesulfonamide
CID 61254119
3-[ethyl(2-methoxyethyl)sulfamoyl]benzoic acid
CID 61384452
4-[1-methoxypropan-2-yl(methyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 60950388
3-(1-methoxypropan-2-ylsulfamoyl)benzoic acid
CID 16768421
2-benzoyloxyethyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 30547919
3-acetyl-N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 43430441
N-(1-aminopropan-2-yl)-N-methyl-3-propanoylbenzenesulfonamide
CID 119983014
N-ethyl-N-methyl-3-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 134023630

Frequently Asked Questions

What is the IUPAC name of 3-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoic acid?
The IUPAC name of 3-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoic acid (CID 54876161) is 3-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoic acid is COCC(C)N(C)S(=O)(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoic acid?
The InChIKey is XRBAZRWCCVXYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-9(8-18-3)13(2)19(16,17)11-6-4-5-10(7-11)12(14)15/h4-7,9H,8H2,1-3H3,(H,14,15).
What are the key properties of 3-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoic acid?
3-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoic acid has a molecular weight of 287.34 g/mol, XLogP of 1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 54876161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).