2-[methyl(2-propan-2-yloxyethyl)sulfamoyl]benzoic acid

C13H19NO5S — CID 81059803

IUPAC2-[methyl(2-propan-2-yloxyethyl)sulfamoyl]benzoic acid
SMILESCC(C)OCCN(C)S(=O)(=O)c1ccccc1C(=O)O
InChIInChI=1S/C13H19NO5S/c1-10(2)19-9-8-14(3)20(17,18)12-7-5-4-6-11(12)13(15)16/h4-7,10H,8-9H2,1-3H3,(H,15,16)
InChIKeyBCKQQYFHVVTKDR-UHFFFAOYSA-N
MW301.36 g/mol
LogP1.43
Rot. Bonds7

About 2-[methyl(2-propan-2-yloxyethyl)sulfamoyl]benzoic acid

2-[methyl(2-propan-2-yloxyethyl)sulfamoyl]benzoic acid (PubChem CID 81059803) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is 2-[methyl(2-propan-2-yloxyethyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-[methyl(2-propan-2-yloxyethyl)sulfamoyl]benzoic acid
PubChem CID81059803
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name2-[methyl(2-propan-2-yloxyethyl)sulfamoyl]benzoic acid
SMILESCC(C)OCCN(C)S(=O)(=O)c1ccccc1C(=O)O
InChIInChI=1S/C13H19NO5S/c1-10(2)19-9-8-14(3)20(17,18)12-7-5-4-6-11(12)13(15)16/h4-7,10H,8-9H2,1-3H3,(H,15,16)
InChIKeyBCKQQYFHVVTKDR-UHFFFAOYSA-N
XLogP1.43
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-methoxypropyl(methyl)sulfamoyl]benzoic acid
CID 55140299
N-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 80708286
2-[ethyl(methyl)sulfamoyl]benzoic acid
CID 43263319
N-methyl-2-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 81067996
2-[2-methoxyethyl(propan-2-yl)sulfamoyl]benzoic acid
CID 82949234
3-(hydroxymethyl)-N,2-dimethyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 81068454
2-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]benzoic acid
CID 79390718
2-[(2-amino-2-oxoethyl)-methylsulfamoyl]benzoic acid
CID 43374078
2-[methoxy(methyl)sulfamoyl]benzoic acid
CID 13140209
5-amino-2-bromo-N-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 81052656
2-hydrazinyl-N-methyl-N-(2-propan-2-yloxyethyl)pyridine-3-sulfonamide
CID 81057979
methyl 2-[3-methoxypropyl(methyl)sulfamoyl]benzoate
CID 103628065

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(2-propan-2-yloxyethyl)sulfamoyl]benzoic acid?
The IUPAC name of 2-[methyl(2-propan-2-yloxyethyl)sulfamoyl]benzoic acid (CID 81059803) is 2-[methyl(2-propan-2-yloxyethyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2-[methyl(2-propan-2-yloxyethyl)sulfamoyl]benzoic acid?
The canonical SMILES for 2-[methyl(2-propan-2-yloxyethyl)sulfamoyl]benzoic acid is CC(C)OCCN(C)S(=O)(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[methyl(2-propan-2-yloxyethyl)sulfamoyl]benzoic acid?
The InChIKey is BCKQQYFHVVTKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-10(2)19-9-8-14(3)20(17,18)12-7-5-4-6-11(12)13(15)16/h4-7,10H,8-9H2,1-3H3,(H,15,16).
What are the key properties of 2-[methyl(2-propan-2-yloxyethyl)sulfamoyl]benzoic acid?
2-[methyl(2-propan-2-yloxyethyl)sulfamoyl]benzoic acid has a molecular weight of 301.36 g/mol, XLogP of 1.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(2-propan-2-yloxyethyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 81059803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).