2-chloro-5-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoic acid

C15H11ClFNO3S — CID 2996231

IUPAC2-chloro-5-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoic acid
SMILESO=C(CSc1ccc(F)cc1)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C15H11ClFNO3S/c16-13-6-3-10(7-12(13)15(20)21)18-14(19)8-22-11-4-1-9(17)2-5-11/h1-7H,8H2,(H,18,19)(H,20,21)
InChIKeyCDSLCVMWQZRKRT-UHFFFAOYSA-N
MW339.78 g/mol
LogP3.91
Rot. Bonds5

About 2-chloro-5-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoic acid

2-chloro-5-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoic acid (PubChem CID 2996231) has the molecular formula C15H11ClFNO3S and a molecular weight of 339.78 g/mol. Its IUPAC name is 2-chloro-5-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoic acid
PubChem CID2996231
Molecular FormulaC15H11ClFNO3S
Molecular Weight339.78 g/mol
Exact Mass339.01
IUPAC Name2-chloro-5-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoic acid
SMILESO=C(CSc1ccc(F)cc1)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C15H11ClFNO3S/c16-13-6-3-10(7-12(13)15(20)21)18-14(19)8-22-11-4-1-9(17)2-5-11/h1-7H,8H2,(H,18,19)(H,20,21)
InChIKeyCDSLCVMWQZRKRT-UHFFFAOYSA-N
XLogP3.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoic acid?
The IUPAC name of 2-chloro-5-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoic acid (CID 2996231) is 2-chloro-5-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoic acid?
The canonical SMILES for 2-chloro-5-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoic acid is O=C(CSc1ccc(F)cc1)Nc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoic acid?
The InChIKey is CDSLCVMWQZRKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFNO3S/c16-13-6-3-10(7-12(13)15(20)21)18-14(19)8-22-11-4-1-9(17)2-5-11/h1-7H,8H2,(H,18,19)(H,20,21).
What are the key properties of 2-chloro-5-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoic acid?
2-chloro-5-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoic acid has a molecular weight of 339.78 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoic acid is sourced from PubChem (CID 2996231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).