3-[(3-carbamoyl-6-methylsulfonylquinolin-4-yl)amino]benzoic acid

C18H15N3O5S — CID 44564808

IUPAC3-[(3-carbamoyl-6-methylsulfonylquinolin-4-yl)amino]benzoic acid
SMILESCS(=O)(=O)c1ccc2ncc(C(N)=O)c(Nc3cccc(C(=O)O)c3)c2c1
InChIInChI=1S/C18H15N3O5S/c1-27(25,26)12-5-6-15-13(8-12)16(14(9-20-15)17(19)22)21-11-4-2-3-10(7-11)18(23)24/h2-9H,1H3,(H2,19,22)(H,20,21)(H,23,24)
InChIKeyKFXUACCFQUFZLW-UHFFFAOYSA-N
MW385.40 g/mol
LogP2.18
Rot. Bonds5

About 3-[(3-carbamoyl-6-methylsulfonylquinolin-4-yl)amino]benzoic acid

3-[(3-carbamoyl-6-methylsulfonylquinolin-4-yl)amino]benzoic acid (PubChem CID 44564808) has the molecular formula C18H15N3O5S and a molecular weight of 385.40 g/mol. Its IUPAC name is 3-[(3-carbamoyl-6-methylsulfonylquinolin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(3-carbamoyl-6-methylsulfonylquinolin-4-yl)amino]benzoic acid
PubChem CID44564808
Molecular FormulaC18H15N3O5S
Molecular Weight385.40 g/mol
Exact Mass385.07
IUPAC Name3-[(3-carbamoyl-6-methylsulfonylquinolin-4-yl)amino]benzoic acid
SMILESCS(=O)(=O)c1ccc2ncc(C(N)=O)c(Nc3cccc(C(=O)O)c3)c2c1
InChIInChI=1S/C18H15N3O5S/c1-27(25,26)12-5-6-15-13(8-12)16(14(9-20-15)17(19)22)21-11-4-2-3-10(7-11)18(23)24/h2-9H,1H3,(H2,19,22)(H,20,21)(H,23,24)
InChIKeyKFXUACCFQUFZLW-UHFFFAOYSA-N
XLogP2.18
TPSA139.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[(3-carbamoyl-6-methylsulfonylquinolin-4-yl)amino]benzoic 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-[(3-carbamoyl-6-methylsulfonylquinolin-4-yl)amino]benzoic acid?
The IUPAC name of 3-[(3-carbamoyl-6-methylsulfonylquinolin-4-yl)amino]benzoic acid (CID 44564808) is 3-[(3-carbamoyl-6-methylsulfonylquinolin-4-yl)amino]benzoic acid.
What is the SMILES notation for 3-[(3-carbamoyl-6-methylsulfonylquinolin-4-yl)amino]benzoic acid?
The canonical SMILES for 3-[(3-carbamoyl-6-methylsulfonylquinolin-4-yl)amino]benzoic acid is CS(=O)(=O)c1ccc2ncc(C(N)=O)c(Nc3cccc(C(=O)O)c3)c2c1.
What is the InChIKey of 3-[(3-carbamoyl-6-methylsulfonylquinolin-4-yl)amino]benzoic acid?
The InChIKey is KFXUACCFQUFZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5S/c1-27(25,26)12-5-6-15-13(8-12)16(14(9-20-15)17(19)22)21-11-4-2-3-10(7-11)18(23)24/h2-9H,1H3,(H2,19,22)(H,20,21)(H,23,24).
What are the key properties of 3-[(3-carbamoyl-6-methylsulfonylquinolin-4-yl)amino]benzoic acid?
3-[(3-carbamoyl-6-methylsulfonylquinolin-4-yl)amino]benzoic acid has a molecular weight of 385.40 g/mol, XLogP of 2.18, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-carbamoyl-6-methylsulfonylquinolin-4-yl)amino]benzoic acid is sourced from PubChem (CID 44564808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).