5-chloro-2-methoxy-3-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid

C12H14ClNO6S — CID 43510582

IUPAC5-chloro-2-methoxy-3-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
SMILESCNC(=O)C(C)S(=O)(=O)c1cc(Cl)cc(C(=O)O)c1OC
InChIInChI=1S/C12H14ClNO6S/c1-6(11(15)14-2)21(18,19)9-5-7(13)4-8(12(16)17)10(9)20-3/h4-6H,1-3H3,(H,14,15)(H,16,17)
InChIKeyAFBDIMDYSCJFHG-UHFFFAOYSA-N
MW335.77 g/mol
LogP0.95
Rot. Bonds5

About 5-chloro-2-methoxy-3-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid

5-chloro-2-methoxy-3-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid (PubChem CID 43510582) has the molecular formula C12H14ClNO6S and a molecular weight of 335.77 g/mol. Its IUPAC name is 5-chloro-2-methoxy-3-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name5-chloro-2-methoxy-3-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
PubChem CID43510582
Molecular FormulaC12H14ClNO6S
Molecular Weight335.77 g/mol
Exact Mass335.02
IUPAC Name5-chloro-2-methoxy-3-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
SMILESCNC(=O)C(C)S(=O)(=O)c1cc(Cl)cc(C(=O)O)c1OC
InChIInChI=1S/C12H14ClNO6S/c1-6(11(15)14-2)21(18,19)9-5-7(13)4-8(12(16)17)10(9)20-3/h4-6H,1-3H3,(H,14,15)(H,16,17)
InChIKeyAFBDIMDYSCJFHG-UHFFFAOYSA-N
XLogP0.95
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.77
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-2-methoxy-3-(2,2,2-trifluoroethylsulfonyl)benzoic acid
CID 43510587
5-chloro-2-methoxy-3-(2-methylsulfonylethylsulfonyl)benzoic acid
CID 60916346
5-chloro-2-methoxy-3-(2-methylbutan-2-ylsulfamoyl)benzoic acid
CID 43510528
5-chloro-3-(2,3-dihydroxypropylsulfamoyl)-2-methoxybenzoic acid
CID 66170370
2-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
CID 43117021
2-methoxy-5-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
CID 43323024
5-chloro-3-[ethyl(methyl)sulfamoyl]-2-methoxybenzoic acid
CID 43510560
5-chloro-2-methoxy-3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid
CID 43510552
(2R)-2-[[5-chloro-2-methoxy-3-(methylcarbamoyl)phenyl]sulfonylamino]-3-methylbutanoic acid
CID 120968760
5-chloro-2-methoxy-3-(propan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368556
5-chloro-2-methoxy-3-(2-methylsulfanylethylsulfamoyl)benzoic acid
CID 43525936
3-(1-amino-1-oxopropan-2-yl)sulfonyl-2,5-dichlorobenzoic acid
CID 43514550

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-3-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid?
The IUPAC name of 5-chloro-2-methoxy-3-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid (CID 43510582) is 5-chloro-2-methoxy-3-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid.
What is the SMILES notation for 5-chloro-2-methoxy-3-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid?
The canonical SMILES for 5-chloro-2-methoxy-3-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid is CNC(=O)C(C)S(=O)(=O)c1cc(Cl)cc(C(=O)O)c1OC.
What is the InChIKey of 5-chloro-2-methoxy-3-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid?
The InChIKey is AFBDIMDYSCJFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO6S/c1-6(11(15)14-2)21(18,19)9-5-7(13)4-8(12(16)17)10(9)20-3/h4-6H,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 5-chloro-2-methoxy-3-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid?
5-chloro-2-methoxy-3-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid has a molecular weight of 335.77 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-3-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid is sourced from PubChem (CID 43510582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).