3-[[(2-amino-5-chloro-3-pyridinyl)sulfonylamino]methyl]benzoic acid

C13H12ClN3O4S — CID 166210716

IUPAC3-[[(2-amino-5-chloro-3-pyridinyl)sulfonylamino]methyl]benzoic acid
SMILESNc1ncc(Cl)cc1S(=O)(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C13H12ClN3O4S/c14-10-5-11(12(15)16-7-10)22(20,21)17-6-8-2-1-3-9(4-8)13(18)19/h1-5,7,17H,6H2,(H2,15,16)(H,18,19)
InChIKeySHKSXDWMJOJVTK-UHFFFAOYSA-N
MW341.78 g/mol
LogP1.49
Rot. Bonds5

About 3-[[(2-amino-5-chloro-3-pyridinyl)sulfonylamino]methyl]benzoic acid

3-[[(2-amino-5-chloro-3-pyridinyl)sulfonylamino]methyl]benzoic acid (PubChem CID 166210716) has the molecular formula C13H12ClN3O4S and a molecular weight of 341.78 g/mol. Its IUPAC name is 3-[[(2-amino-5-chloro-3-pyridinyl)sulfonylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(2-amino-5-chloro-3-pyridinyl)sulfonylamino]methyl]benzoic acid
PubChem CID166210716
Molecular FormulaC13H12ClN3O4S
Molecular Weight341.78 g/mol
Exact Mass341.02
IUPAC Name3-[[(2-amino-5-chloro-3-pyridinyl)sulfonylamino]methyl]benzoic acid
SMILESNc1ncc(Cl)cc1S(=O)(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C13H12ClN3O4S/c14-10-5-11(12(15)16-7-10)22(20,21)17-6-8-2-1-3-9(4-8)13(18)19/h1-5,7,17H,6H2,(H2,15,16)(H,18,19)
InChIKeySHKSXDWMJOJVTK-UHFFFAOYSA-N
XLogP1.49
TPSA122.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.78
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2-amino-5-chloro-3-pyridinyl)sulfonylamino]methyl]benzoic acid?
The IUPAC name of 3-[[(2-amino-5-chloro-3-pyridinyl)sulfonylamino]methyl]benzoic acid (CID 166210716) is 3-[[(2-amino-5-chloro-3-pyridinyl)sulfonylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(2-amino-5-chloro-3-pyridinyl)sulfonylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[(2-amino-5-chloro-3-pyridinyl)sulfonylamino]methyl]benzoic acid is Nc1ncc(Cl)cc1S(=O)(=O)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(2-amino-5-chloro-3-pyridinyl)sulfonylamino]methyl]benzoic acid?
The InChIKey is SHKSXDWMJOJVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O4S/c14-10-5-11(12(15)16-7-10)22(20,21)17-6-8-2-1-3-9(4-8)13(18)19/h1-5,7,17H,6H2,(H2,15,16)(H,18,19).
What are the key properties of 3-[[(2-amino-5-chloro-3-pyridinyl)sulfonylamino]methyl]benzoic acid?
3-[[(2-amino-5-chloro-3-pyridinyl)sulfonylamino]methyl]benzoic acid has a molecular weight of 341.78 g/mol, XLogP of 1.49, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-amino-5-chloro-3-pyridinyl)sulfonylamino]methyl]benzoic acid is sourced from PubChem (CID 166210716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).