4-chloro-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoic acid

C15H13ClN2O3S — CID 24991472

IUPAC4-chloro-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoic acid
SMILESO=C(CCSc1ccccn1)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C15H13ClN2O3S/c16-10-4-5-11(15(20)21)12(9-10)18-13(19)6-8-22-14-3-1-2-7-17-14/h1-5,7,9H,6,8H2,(H,18,19)(H,20,21)
InChIKeyJPZSBMWNJQWBFC-UHFFFAOYSA-N
MW336.80 g/mol
LogP3.55
Rot. Bonds6

About 4-chloro-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoic acid

4-chloro-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoic acid (PubChem CID 24991472) has the molecular formula C15H13ClN2O3S and a molecular weight of 336.80 g/mol. Its IUPAC name is 4-chloro-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoic acid.

Molecular Properties

Compound Name4-chloro-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoic acid
PubChem CID24991472
Molecular FormulaC15H13ClN2O3S
Molecular Weight336.80 g/mol
Exact Mass336.03
IUPAC Name4-chloro-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoic acid
SMILESO=C(CCSc1ccccn1)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C15H13ClN2O3S/c16-10-4-5-11(15(20)21)12(9-10)18-13(19)6-8-22-14-3-1-2-7-17-14/h1-5,7,9H,6,8H2,(H,18,19)(H,20,21)
InChIKeyJPZSBMWNJQWBFC-UHFFFAOYSA-N
XLogP3.55
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoic acid?
The IUPAC name of 4-chloro-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoic acid (CID 24991472) is 4-chloro-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoic acid.
What is the SMILES notation for 4-chloro-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoic acid?
The canonical SMILES for 4-chloro-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoic acid is O=C(CCSc1ccccn1)Nc1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 4-chloro-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoic acid?
The InChIKey is JPZSBMWNJQWBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O3S/c16-10-4-5-11(15(20)21)12(9-10)18-13(19)6-8-22-14-3-1-2-7-17-14/h1-5,7,9H,6,8H2,(H,18,19)(H,20,21).
What are the key properties of 4-chloro-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoic acid?
4-chloro-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoic acid has a molecular weight of 336.80 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoic acid is sourced from PubChem (CID 24991472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).