3-methoxycarbonyl-2-(methylsulfonylmethylamino)benzoic acid

C11H13NO6S — CID 66611359

IUPAC3-methoxycarbonyl-2-(methylsulfonylmethylamino)benzoic acid
SMILESCOC(=O)c1cccc(C(=O)O)c1NCS(C)(=O)=O
InChIInChI=1S/C11H13NO6S/c1-18-11(15)8-5-3-4-7(10(13)14)9(8)12-6-19(2,16)17/h3-5,12H,6H2,1-2H3,(H,13,14)
InChIKeyJJPJWPGRPPTYMZ-UHFFFAOYSA-N
MW287.29 g/mol
LogP0.59
Rot. Bonds5

About 3-methoxycarbonyl-2-(methylsulfonylmethylamino)benzoic acid

3-methoxycarbonyl-2-(methylsulfonylmethylamino)benzoic acid (PubChem CID 66611359) has the molecular formula C11H13NO6S and a molecular weight of 287.29 g/mol. Its IUPAC name is 3-methoxycarbonyl-2-(methylsulfonylmethylamino)benzoic acid.

Molecular Properties

Compound Name3-methoxycarbonyl-2-(methylsulfonylmethylamino)benzoic acid
PubChem CID66611359
Molecular FormulaC11H13NO6S
Molecular Weight287.29 g/mol
Exact Mass287.05
IUPAC Name3-methoxycarbonyl-2-(methylsulfonylmethylamino)benzoic acid
SMILESCOC(=O)c1cccc(C(=O)O)c1NCS(C)(=O)=O
InChIInChI=1S/C11H13NO6S/c1-18-11(15)8-5-3-4-7(10(13)14)9(8)12-6-19(2,16)17/h3-5,12H,6H2,1-2H3,(H,13,14)
InChIKeyJJPJWPGRPPTYMZ-UHFFFAOYSA-N
XLogP0.59
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-3-methoxycarbonylbenzoic acid
CID 2794812
2-(ethylamino)benzene-1,3-dicarboxylic acid
CID 141058126
methyl 3-(methylsulfonylmethylamino)benzoate
CID 68947045
dimethyl 2-tert-butylsulfonylbenzene-1,3-dicarboxylate
CID 15782892
methyl 3-fluoro-2-(methanesulfonamido)benzoate
CID 58029841
methyl 3-amino-2-(benzylamino)benzoate
CID 112577696
methyl 2-amino-3-(2-sulfamoylethylamino)benzoate
CID 115544871
3-(3-methoxycarbonyl-2-methylphenyl)-2-methylbenzoic acid
CID 175198121
3-amino-2-(2-methoxyethylamino)benzoic acid
CID 112577611
2-diethylphosphanyl-3-methoxycarbonylbenzoic acid
CID 174841675
2-(2-methylsulfonylethylamino)benzoic acid
CID 62230522
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060

Frequently Asked Questions

What is the IUPAC name of 3-methoxycarbonyl-2-(methylsulfonylmethylamino)benzoic acid?
The IUPAC name of 3-methoxycarbonyl-2-(methylsulfonylmethylamino)benzoic acid (CID 66611359) is 3-methoxycarbonyl-2-(methylsulfonylmethylamino)benzoic acid.
What is the SMILES notation for 3-methoxycarbonyl-2-(methylsulfonylmethylamino)benzoic acid?
The canonical SMILES for 3-methoxycarbonyl-2-(methylsulfonylmethylamino)benzoic acid is COC(=O)c1cccc(C(=O)O)c1NCS(C)(=O)=O.
What is the InChIKey of 3-methoxycarbonyl-2-(methylsulfonylmethylamino)benzoic acid?
The InChIKey is JJPJWPGRPPTYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO6S/c1-18-11(15)8-5-3-4-7(10(13)14)9(8)12-6-19(2,16)17/h3-5,12H,6H2,1-2H3,(H,13,14).
What are the key properties of 3-methoxycarbonyl-2-(methylsulfonylmethylamino)benzoic acid?
3-methoxycarbonyl-2-(methylsulfonylmethylamino)benzoic acid has a molecular weight of 287.29 g/mol, XLogP of 0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycarbonyl-2-(methylsulfonylmethylamino)benzoic acid is sourced from PubChem (CID 66611359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).