3,6-dichloro-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]benzoic acid

C11H11Cl2NO6S — CID 107049509

IUPAC3,6-dichloro-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]benzoic acid
SMILESCOC(=O)C(C)S(=O)(=O)Nc1c(Cl)ccc(Cl)c1C(=O)O
InChIInChI=1S/C11H11Cl2NO6S/c1-5(11(17)20-2)21(18,19)14-9-7(13)4-3-6(12)8(9)10(15)16/h3-5,14H,1-2H3,(H,15,16)
InChIKeyHZNJPUBMZUDETA-UHFFFAOYSA-N
MW356.18 g/mol
LogP1.99
Rot. Bonds5

About 3,6-dichloro-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]benzoic acid

3,6-dichloro-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]benzoic acid (PubChem CID 107049509) has the molecular formula C11H11Cl2NO6S and a molecular weight of 356.18 g/mol. Its IUPAC name is 3,6-dichloro-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3,6-dichloro-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]benzoic acid
PubChem CID107049509
Molecular FormulaC11H11Cl2NO6S
Molecular Weight356.18 g/mol
Exact Mass354.97
IUPAC Name3,6-dichloro-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]benzoic acid
SMILESCOC(=O)C(C)S(=O)(=O)Nc1c(Cl)ccc(Cl)c1C(=O)O
InChIInChI=1S/C11H11Cl2NO6S/c1-5(11(17)20-2)21(18,19)14-9-7(13)4-3-6(12)8(9)10(15)16/h3-5,14H,1-2H3,(H,15,16)
InChIKeyHZNJPUBMZUDETA-UHFFFAOYSA-N
XLogP1.99
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.18
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,6-dichloro-2-(1H-pyrazol-5-ylsulfonylamino)benzoic acid
CID 107049512
4-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82880853
4-bromo-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]benzoic acid
CID 61458795
3,6-dichloro-2-(cyanomethylsulfonylamino)benzoic acid
CID 107049552
3,6-dichloro-2-(prop-2-enylsulfonylamino)benzoic acid
CID 107049593
methyl 2-(methylsulfamoyl)propanoate
CID 61458435
5-bromo-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]benzoic acid
CID 62072595
3,6-dichloro-2-[(2-methoxyacetyl)amino]benzoic acid
CID 107047930
2-[2-(carbamoylamino)propanoylamino]-3,6-dichlorobenzoic acid
CID 107048182
3-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]pyrazine-2-carboxylic acid
CID 55167276
3,6-dichloro-2-(2,2,2-trifluoroethylsulfamoylamino)benzoic acid
CID 107049514
2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)sulfamoyl]propanoic acid
CID 65475058

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]benzoic acid?
The IUPAC name of 3,6-dichloro-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]benzoic acid (CID 107049509) is 3,6-dichloro-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]benzoic acid.
What is the SMILES notation for 3,6-dichloro-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]benzoic acid?
The canonical SMILES for 3,6-dichloro-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]benzoic acid is COC(=O)C(C)S(=O)(=O)Nc1c(Cl)ccc(Cl)c1C(=O)O.
What is the InChIKey of 3,6-dichloro-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]benzoic acid?
The InChIKey is HZNJPUBMZUDETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NO6S/c1-5(11(17)20-2)21(18,19)14-9-7(13)4-3-6(12)8(9)10(15)16/h3-5,14H,1-2H3,(H,15,16).
What are the key properties of 3,6-dichloro-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]benzoic acid?
3,6-dichloro-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]benzoic acid has a molecular weight of 356.18 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]benzoic acid is sourced from PubChem (CID 107049509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).