5-chloro-2-methoxy-4-(2-methylsulfonylpropanoylamino)benzoic acid

C12H14ClNO6S — CID 104517466

IUPAC5-chloro-2-methoxy-4-(2-methylsulfonylpropanoylamino)benzoic acid
SMILESCOc1cc(NC(=O)C(C)S(C)(=O)=O)c(Cl)cc1C(=O)O
InChIInChI=1S/C12H14ClNO6S/c1-6(21(3,18)19)11(15)14-9-5-10(20-2)7(12(16)17)4-8(9)13/h4-6H,1-3H3,(H,14,15)(H,16,17)
InChIKeyRIYPAWMVMYEMOA-UHFFFAOYSA-N
MW335.77 g/mol
LogP1.42
Rot. Bonds5

About 5-chloro-2-methoxy-4-(2-methylsulfonylpropanoylamino)benzoic acid

5-chloro-2-methoxy-4-(2-methylsulfonylpropanoylamino)benzoic acid (PubChem CID 104517466) has the molecular formula C12H14ClNO6S and a molecular weight of 335.77 g/mol. Its IUPAC name is 5-chloro-2-methoxy-4-(2-methylsulfonylpropanoylamino)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-methoxy-4-(2-methylsulfonylpropanoylamino)benzoic acid
PubChem CID104517466
Molecular FormulaC12H14ClNO6S
Molecular Weight335.77 g/mol
Exact Mass335.02
IUPAC Name5-chloro-2-methoxy-4-(2-methylsulfonylpropanoylamino)benzoic acid
SMILESCOc1cc(NC(=O)C(C)S(C)(=O)=O)c(Cl)cc1C(=O)O
InChIInChI=1S/C12H14ClNO6S/c1-6(21(3,18)19)11(15)14-9-5-10(20-2)7(12(16)17)4-8(9)13/h4-6H,1-3H3,(H,14,15)(H,16,17)
InChIKeyRIYPAWMVMYEMOA-UHFFFAOYSA-N
XLogP1.42
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 ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-chloro-2-methoxybenzoic acid
CID 79012377
4-[(2-amino-3-methylpentanoyl)amino]-5-chloro-2-methoxybenzoic acid
CID 61161027
5-chloro-2-methoxy-4-(propan-2-ylsulfonylamino)benzoic acid
CID 60860077
4-[(3-amino-2-methoxypropanoyl)amino]-5-chloro-2-methoxybenzoic acid
CID 106112325
4-[(2-amino-3-carboxypropanoyl)amino]-5-chloro-2-methoxybenzoic acid
CID 64896328
5-chloro-4-(chlorosulfonylamino)-2-methoxybenzoic acid
CID 84760610
5-chloro-4-[(2,4-diamino-4-oxobutanoyl)amino]-2-methoxybenzoic acid
CID 61162189
5-chloro-2-methoxy-4-[[methyl(propan-2-yl)sulfamoyl]amino]benzoic acid
CID 61455915
5-chloro-4-(ethylsulfonylamino)-2-methoxybenzoic acid
CID 43405044
5-chloro-2-methoxy-4-[(2-methoxy-2-methylpropanoyl)amino]benzoic acid
CID 103018243
4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-chloro-2-methoxybenzoic acid
CID 61162190
4-benzamido-5-chloro-2-methoxybenzoic acid
CID 43405427

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-4-(2-methylsulfonylpropanoylamino)benzoic acid?
The IUPAC name of 5-chloro-2-methoxy-4-(2-methylsulfonylpropanoylamino)benzoic acid (CID 104517466) is 5-chloro-2-methoxy-4-(2-methylsulfonylpropanoylamino)benzoic acid.
What is the SMILES notation for 5-chloro-2-methoxy-4-(2-methylsulfonylpropanoylamino)benzoic acid?
The canonical SMILES for 5-chloro-2-methoxy-4-(2-methylsulfonylpropanoylamino)benzoic acid is COc1cc(NC(=O)C(C)S(C)(=O)=O)c(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-methoxy-4-(2-methylsulfonylpropanoylamino)benzoic acid?
The InChIKey is RIYPAWMVMYEMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO6S/c1-6(21(3,18)19)11(15)14-9-5-10(20-2)7(12(16)17)4-8(9)13/h4-6H,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 5-chloro-2-methoxy-4-(2-methylsulfonylpropanoylamino)benzoic acid?
5-chloro-2-methoxy-4-(2-methylsulfonylpropanoylamino)benzoic acid has a molecular weight of 335.77 g/mol, XLogP of 1.42, 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-4-(2-methylsulfonylpropanoylamino)benzoic acid is sourced from PubChem (CID 104517466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).