4-(2,2-dimethylpropylsulfonylamino)-2-methoxybenzoic acid

C13H19NO5S — CID 107208906

IUPAC4-(2,2-dimethylpropylsulfonylamino)-2-methoxybenzoic acid
SMILESCOc1cc(NS(=O)(=O)CC(C)(C)C)ccc1C(=O)O
InChIInChI=1S/C13H19NO5S/c1-13(2,3)8-20(17,18)14-9-5-6-10(12(15)16)11(7-9)19-4/h5-7,14H,8H2,1-4H3,(H,15,16)
InChIKeyQGLYLLAROKGZOU-UHFFFAOYSA-N
MW301.36 g/mol
LogP2.18
Rot. Bonds5

About 4-(2,2-dimethylpropylsulfonylamino)-2-methoxybenzoic acid

4-(2,2-dimethylpropylsulfonylamino)-2-methoxybenzoic acid (PubChem CID 107208906) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is 4-(2,2-dimethylpropylsulfonylamino)-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-(2,2-dimethylpropylsulfonylamino)-2-methoxybenzoic acid
PubChem CID107208906
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name4-(2,2-dimethylpropylsulfonylamino)-2-methoxybenzoic acid
SMILESCOc1cc(NS(=O)(=O)CC(C)(C)C)ccc1C(=O)O
InChIInChI=1S/C13H19NO5S/c1-13(2,3)8-20(17,18)14-9-5-6-10(12(15)16)11(7-9)19-4/h5-7,14H,8H2,1-4H3,(H,15,16)
InChIKeyQGLYLLAROKGZOU-UHFFFAOYSA-N
XLogP2.18
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-4-(propylsulfamoylamino)benzoic acid
CID 107208921
2-methoxy-4-[(2-methylsulfonylacetyl)amino]benzoic acid
CID 107208815
2-methoxy-4-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 57119574
methyl 4-(chlorosulfonylamino)-2-methoxybenzoate
CID 175564431
4-(3-methoxypropylsulfonylamino)-2-methylbenzoic acid
CID 55172688
4-(carbamoylamino)-2-methoxybenzoic acid
CID 107208856
4-[(2-amino-3,3-dimethylbutanoyl)amino]-2-methoxybenzoic acid
CID 107208073
2-methoxy-4-[(1-methylpyrazol-3-yl)sulfonylamino]benzoic acid
CID 167777194
2-methoxy-4-(quinolin-8-ylsulfonylamino)benzoic acid
CID 118468092
4-[(5-fluoro-3-pyridinyl)sulfonylamino]-2-methoxybenzoic acid
CID 167784979
2-methoxy-4-[(4-methylbenzoyl)amino]benzoic acid
CID 107208693
2-methoxy-4-(4-methoxypentanoylamino)benzoic acid
CID 107208767

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropylsulfonylamino)-2-methoxybenzoic acid?
The IUPAC name of 4-(2,2-dimethylpropylsulfonylamino)-2-methoxybenzoic acid (CID 107208906) is 4-(2,2-dimethylpropylsulfonylamino)-2-methoxybenzoic acid.
What is the SMILES notation for 4-(2,2-dimethylpropylsulfonylamino)-2-methoxybenzoic acid?
The canonical SMILES for 4-(2,2-dimethylpropylsulfonylamino)-2-methoxybenzoic acid is COc1cc(NS(=O)(=O)CC(C)(C)C)ccc1C(=O)O.
What is the InChIKey of 4-(2,2-dimethylpropylsulfonylamino)-2-methoxybenzoic acid?
The InChIKey is QGLYLLAROKGZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-13(2,3)8-20(17,18)14-9-5-6-10(12(15)16)11(7-9)19-4/h5-7,14H,8H2,1-4H3,(H,15,16).
What are the key properties of 4-(2,2-dimethylpropylsulfonylamino)-2-methoxybenzoic acid?
4-(2,2-dimethylpropylsulfonylamino)-2-methoxybenzoic acid has a molecular weight of 301.36 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropylsulfonylamino)-2-methoxybenzoic acid is sourced from PubChem (CID 107208906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).