5-chloro-2-(N-propanoyl-3-pyridin-2-ylsulfanylanilino)benzoic acid

C21H17ClN2O3S — CID 69188871

IUPAC5-chloro-2-(N-propanoyl-3-pyridin-2-ylsulfanylanilino)benzoic acid
SMILESCCC(=O)N(c1cccc(Sc2ccccn2)c1)c1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C21H17ClN2O3S/c1-2-20(25)24(18-10-9-14(22)12-17(18)21(26)27)15-6-5-7-16(13-15)28-19-8-3-4-11-23-19/h3-13H,2H2,1H3,(H,26,27)
InChIKeyDQHRCOWZVZDFHR-UHFFFAOYSA-N
MW412.90 g/mol
LogP5.66
Rot. Bonds6

About 5-chloro-2-(N-propanoyl-3-pyridin-2-ylsulfanylanilino)benzoic acid

5-chloro-2-(N-propanoyl-3-pyridin-2-ylsulfanylanilino)benzoic acid (PubChem CID 69188871) has the molecular formula C21H17ClN2O3S and a molecular weight of 412.90 g/mol. Its IUPAC name is 5-chloro-2-(N-propanoyl-3-pyridin-2-ylsulfanylanilino)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-(N-propanoyl-3-pyridin-2-ylsulfanylanilino)benzoic acid
PubChem CID69188871
Molecular FormulaC21H17ClN2O3S
Molecular Weight412.90 g/mol
Exact Mass412.06
IUPAC Name5-chloro-2-(N-propanoyl-3-pyridin-2-ylsulfanylanilino)benzoic acid
SMILESCCC(=O)N(c1cccc(Sc2ccccn2)c1)c1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C21H17ClN2O3S/c1-2-20(25)24(18-10-9-14(22)12-17(18)21(26)27)15-6-5-7-16(13-15)28-19-8-3-4-11-23-19/h3-13H,2H2,1H3,(H,26,27)
InChIKeyDQHRCOWZVZDFHR-UHFFFAOYSA-N
XLogP5.66
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.90
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(N-propanoyl-3-pyridin-2-ylsulfanylanilino)benzoic acid?
The IUPAC name of 5-chloro-2-(N-propanoyl-3-pyridin-2-ylsulfanylanilino)benzoic acid (CID 69188871) is 5-chloro-2-(N-propanoyl-3-pyridin-2-ylsulfanylanilino)benzoic acid.
What is the SMILES notation for 5-chloro-2-(N-propanoyl-3-pyridin-2-ylsulfanylanilino)benzoic acid?
The canonical SMILES for 5-chloro-2-(N-propanoyl-3-pyridin-2-ylsulfanylanilino)benzoic acid is CCC(=O)N(c1cccc(Sc2ccccn2)c1)c1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-(N-propanoyl-3-pyridin-2-ylsulfanylanilino)benzoic acid?
The InChIKey is DQHRCOWZVZDFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O3S/c1-2-20(25)24(18-10-9-14(22)12-17(18)21(26)27)15-6-5-7-16(13-15)28-19-8-3-4-11-23-19/h3-13H,2H2,1H3,(H,26,27).
What are the key properties of 5-chloro-2-(N-propanoyl-3-pyridin-2-ylsulfanylanilino)benzoic acid?
5-chloro-2-(N-propanoyl-3-pyridin-2-ylsulfanylanilino)benzoic acid has a molecular weight of 412.90 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(N-propanoyl-3-pyridin-2-ylsulfanylanilino)benzoic acid is sourced from PubChem (CID 69188871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).