4-[3-[2-(4-chloroanilino)-2-oxoethyl]sulfinylpropoxy]benzoic acid

C18H18ClNO5S — CID 123098657

IUPAC4-[3-[2-(4-chloroanilino)-2-oxoethyl]sulfinylpropoxy]benzoic acid
SMILESO=C(CS(=O)CCCOc1ccc(C(=O)O)cc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H18ClNO5S/c19-14-4-6-15(7-5-14)20-17(21)12-26(24)11-1-10-25-16-8-2-13(3-9-16)18(22)23/h2-9H,1,10-12H2,(H,20,21)(H,22,23)
InChIKeyCWFXBLMLPUOFNA-UHFFFAOYSA-N
MW395.86 g/mol
LogP3.19
Rot. Bonds9

About 4-[3-[2-(4-chloroanilino)-2-oxoethyl]sulfinylpropoxy]benzoic acid

4-[3-[2-(4-chloroanilino)-2-oxoethyl]sulfinylpropoxy]benzoic acid (PubChem CID 123098657) has the molecular formula C18H18ClNO5S and a molecular weight of 395.86 g/mol. Its IUPAC name is 4-[3-[2-(4-chloroanilino)-2-oxoethyl]sulfinylpropoxy]benzoic acid.

Molecular Properties

Compound Name4-[3-[2-(4-chloroanilino)-2-oxoethyl]sulfinylpropoxy]benzoic acid
PubChem CID123098657
Molecular FormulaC18H18ClNO5S
Molecular Weight395.86 g/mol
Exact Mass395.06
IUPAC Name4-[3-[2-(4-chloroanilino)-2-oxoethyl]sulfinylpropoxy]benzoic acid
SMILESO=C(CS(=O)CCCOc1ccc(C(=O)O)cc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H18ClNO5S/c19-14-4-6-15(7-5-14)20-17(21)12-26(24)11-1-10-25-16-8-2-13(3-9-16)18(22)23/h2-9H,1,10-12H2,(H,20,21)(H,22,23)
InChIKeyCWFXBLMLPUOFNA-UHFFFAOYSA-N
XLogP3.19
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.86
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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4-(3-hydroxypropoxy)benzoic acid
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3-(4-chlorophenoxy)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]propanamide
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N-(4-chlorophenyl)-2-[4-(2-methoxyethoxy)anilino]acetamide
CID 54822618
N-(4-chlorophenyl)-2-(2-phenoxyethylamino)acetamide
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CID 70878263

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(4-chloroanilino)-2-oxoethyl]sulfinylpropoxy]benzoic acid?
The IUPAC name of 4-[3-[2-(4-chloroanilino)-2-oxoethyl]sulfinylpropoxy]benzoic acid (CID 123098657) is 4-[3-[2-(4-chloroanilino)-2-oxoethyl]sulfinylpropoxy]benzoic acid.
What is the SMILES notation for 4-[3-[2-(4-chloroanilino)-2-oxoethyl]sulfinylpropoxy]benzoic acid?
The canonical SMILES for 4-[3-[2-(4-chloroanilino)-2-oxoethyl]sulfinylpropoxy]benzoic acid is O=C(CS(=O)CCCOc1ccc(C(=O)O)cc1)Nc1ccc(Cl)cc1.
What is the InChIKey of 4-[3-[2-(4-chloroanilino)-2-oxoethyl]sulfinylpropoxy]benzoic acid?
The InChIKey is CWFXBLMLPUOFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO5S/c19-14-4-6-15(7-5-14)20-17(21)12-26(24)11-1-10-25-16-8-2-13(3-9-16)18(22)23/h2-9H,1,10-12H2,(H,20,21)(H,22,23).
What are the key properties of 4-[3-[2-(4-chloroanilino)-2-oxoethyl]sulfinylpropoxy]benzoic acid?
4-[3-[2-(4-chloroanilino)-2-oxoethyl]sulfinylpropoxy]benzoic acid has a molecular weight of 395.86 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(4-chloroanilino)-2-oxoethyl]sulfinylpropoxy]benzoic acid is sourced from PubChem (CID 123098657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).