3-cyclopropyl-4-(ethylsulfonylamino)-2-methoxybenzoic acid

C13H17NO5S — CID 142783814

IUPAC3-cyclopropyl-4-(ethylsulfonylamino)-2-methoxybenzoic acid
SMILESCCS(=O)(=O)Nc1ccc(C(=O)O)c(OC)c1C1CC1
InChIInChI=1S/C13H17NO5S/c1-3-20(17,18)14-10-7-6-9(13(15)16)12(19-2)11(10)8-4-5-8/h6-8,14H,3-5H2,1-2H3,(H,15,16)
InChIKeyCASMEYGEQSSHCM-UHFFFAOYSA-N
MW299.35 g/mol
LogP2.03
Rot. Bonds6

About 3-cyclopropyl-4-(ethylsulfonylamino)-2-methoxybenzoic acid

3-cyclopropyl-4-(ethylsulfonylamino)-2-methoxybenzoic acid (PubChem CID 142783814) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 3-cyclopropyl-4-(ethylsulfonylamino)-2-methoxybenzoic acid.

Molecular Properties

Compound Name3-cyclopropyl-4-(ethylsulfonylamino)-2-methoxybenzoic acid
PubChem CID142783814
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name3-cyclopropyl-4-(ethylsulfonylamino)-2-methoxybenzoic acid
SMILESCCS(=O)(=O)Nc1ccc(C(=O)O)c(OC)c1C1CC1
InChIInChI=1S/C13H17NO5S/c1-3-20(17,18)14-10-7-6-9(13(15)16)12(19-2)11(10)8-4-5-8/h6-8,14H,3-5H2,1-2H3,(H,15,16)
InChIKeyCASMEYGEQSSHCM-UHFFFAOYSA-N
XLogP2.03
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-cyclopropyl-4-(ethylsulfonylamino)-2-methoxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-4-(ethylsulfonylamino)-2-methoxybenzoic acid?
The IUPAC name of 3-cyclopropyl-4-(ethylsulfonylamino)-2-methoxybenzoic acid (CID 142783814) is 3-cyclopropyl-4-(ethylsulfonylamino)-2-methoxybenzoic acid.
What is the SMILES notation for 3-cyclopropyl-4-(ethylsulfonylamino)-2-methoxybenzoic acid?
The canonical SMILES for 3-cyclopropyl-4-(ethylsulfonylamino)-2-methoxybenzoic acid is CCS(=O)(=O)Nc1ccc(C(=O)O)c(OC)c1C1CC1.
What is the InChIKey of 3-cyclopropyl-4-(ethylsulfonylamino)-2-methoxybenzoic acid?
The InChIKey is CASMEYGEQSSHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-3-20(17,18)14-10-7-6-9(13(15)16)12(19-2)11(10)8-4-5-8/h6-8,14H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 3-cyclopropyl-4-(ethylsulfonylamino)-2-methoxybenzoic acid?
3-cyclopropyl-4-(ethylsulfonylamino)-2-methoxybenzoic acid has a molecular weight of 299.35 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-4-(ethylsulfonylamino)-2-methoxybenzoic acid is sourced from PubChem (CID 142783814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).