3-[ethyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]-2-methylbenzoic acid

C13H18N2O5S — CID 63742983

IUPAC3-[ethyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]-2-methylbenzoic acid
SMILESCCN(CC(=O)NC)S(=O)(=O)c1cccc(C(=O)O)c1C
InChIInChI=1S/C13H18N2O5S/c1-4-15(8-12(16)14-3)21(19,20)11-7-5-6-10(9(11)2)13(17)18/h5-7H,4,8H2,1-3H3,(H,14,16)(H,17,18)
InChIKeySAZKCNHTXJFJDM-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.45
Rot. Bonds6

About 3-[ethyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]-2-methylbenzoic acid

3-[ethyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]-2-methylbenzoic acid (PubChem CID 63742983) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 3-[ethyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[ethyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]-2-methylbenzoic acid
PubChem CID63742983
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name3-[ethyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]-2-methylbenzoic acid
SMILESCCN(CC(=O)NC)S(=O)(=O)c1cccc(C(=O)O)c1C
InChIInChI=1S/C13H18N2O5S/c1-4-15(8-12(16)14-3)21(19,20)11-7-5-6-10(9(11)2)13(17)18/h5-7H,4,8H2,1-3H3,(H,14,16)(H,17,18)
InChIKeySAZKCNHTXJFJDM-UHFFFAOYSA-N
XLogP0.45
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]-2-methylbenzoic acid?
The IUPAC name of 3-[ethyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]-2-methylbenzoic acid (CID 63742983) is 3-[ethyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]-2-methylbenzoic acid.
What is the SMILES notation for 3-[ethyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]-2-methylbenzoic acid?
The canonical SMILES for 3-[ethyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]-2-methylbenzoic acid is CCN(CC(=O)NC)S(=O)(=O)c1cccc(C(=O)O)c1C.
What is the InChIKey of 3-[ethyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]-2-methylbenzoic acid?
The InChIKey is SAZKCNHTXJFJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-4-15(8-12(16)14-3)21(19,20)11-7-5-6-10(9(11)2)13(17)18/h5-7H,4,8H2,1-3H3,(H,14,16)(H,17,18).
What are the key properties of 3-[ethyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]-2-methylbenzoic acid?
3-[ethyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]-2-methylbenzoic acid has a molecular weight of 314.36 g/mol, XLogP of 0.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]-2-methylbenzoic acid is sourced from PubChem (CID 63742983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).