5-[2-cyanoethyl(methyl)sulfamoyl]-2-methoxybenzoic acid

C12H14N2O5S — CID 43323996

IUPAC5-[2-cyanoethyl(methyl)sulfamoyl]-2-methoxybenzoic acid
SMILESCOc1ccc(S(=O)(=O)N(C)CCC#N)cc1C(=O)O
InChIInChI=1S/C12H14N2O5S/c1-14(7-3-6-13)20(17,18)9-4-5-11(19-2)10(8-9)12(15)16/h4-5,8H,3,7H2,1-2H3,(H,15,16)
InChIKeySHURWKAWXZITDG-UHFFFAOYSA-N
MW298.32 g/mol
LogP0.93
Rot. Bonds6

About 5-[2-cyanoethyl(methyl)sulfamoyl]-2-methoxybenzoic acid

5-[2-cyanoethyl(methyl)sulfamoyl]-2-methoxybenzoic acid (PubChem CID 43323996) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is 5-[2-cyanoethyl(methyl)sulfamoyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[2-cyanoethyl(methyl)sulfamoyl]-2-methoxybenzoic acid
PubChem CID43323996
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Name5-[2-cyanoethyl(methyl)sulfamoyl]-2-methoxybenzoic acid
SMILESCOc1ccc(S(=O)(=O)N(C)CCC#N)cc1C(=O)O
InChIInChI=1S/C12H14N2O5S/c1-14(7-3-6-13)20(17,18)9-4-5-11(19-2)10(8-9)12(15)16/h4-5,8H,3,7H2,1-2H3,(H,15,16)
InChIKeySHURWKAWXZITDG-UHFFFAOYSA-N
XLogP0.93
TPSA107.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-2-methoxybenzoic acid
CID 43578680
5-[3-(dimethylamino)propylsulfonyl]-2-methoxybenzoic acid
CID 114525746
2-methoxy-5-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoic acid
CID 60951886
2-methoxy-5-[methyl(pentan-2-yl)sulfamoyl]benzoic acid
CID 43572047
2-bromo-5-[methyl(propyl)sulfamoyl]benzoic acid
CID 43271131
N-(2-cyanoethyl)-N-ethyl-3,4-dimethoxybenzenesulfonamide
CID 39419244
5-[2-cyanoethyl(propan-2-yl)sulfamoyl]-2-hydroxybenzoic acid
CID 43578660
5-[(2-amino-2-oxoethyl)-ethylsulfamoyl]-2-methoxybenzoic acid
CID 103101553
5-[ethyl(methyl)sulfamoyl]-2-methylbenzoic acid
CID 43263312
2-methoxy-5-[methyl-(5-methyl-1,2-oxazol-3-yl)sulfamoyl]benzoic acid
CID 67779277
4-chloro-N-(2-cyanoethyl)-N,3-dimethylbenzenesulfonamide
CID 39371978
8-[2-cyanoethyl(methyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid
CID 68564236

Frequently Asked Questions

What is the IUPAC name of 5-[2-cyanoethyl(methyl)sulfamoyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[2-cyanoethyl(methyl)sulfamoyl]-2-methoxybenzoic acid (CID 43323996) is 5-[2-cyanoethyl(methyl)sulfamoyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[2-cyanoethyl(methyl)sulfamoyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[2-cyanoethyl(methyl)sulfamoyl]-2-methoxybenzoic acid is COc1ccc(S(=O)(=O)N(C)CCC#N)cc1C(=O)O.
What is the InChIKey of 5-[2-cyanoethyl(methyl)sulfamoyl]-2-methoxybenzoic acid?
The InChIKey is SHURWKAWXZITDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5S/c1-14(7-3-6-13)20(17,18)9-4-5-11(19-2)10(8-9)12(15)16/h4-5,8H,3,7H2,1-2H3,(H,15,16).
What are the key properties of 5-[2-cyanoethyl(methyl)sulfamoyl]-2-methoxybenzoic acid?
5-[2-cyanoethyl(methyl)sulfamoyl]-2-methoxybenzoic acid has a molecular weight of 298.32 g/mol, XLogP of 0.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-cyanoethyl(methyl)sulfamoyl]-2-methoxybenzoic acid is sourced from PubChem (CID 43323996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).