4-[[1-(3,5-dichloroanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid

C17H15Cl2NO4S — CID 123106802

IUPAC4-[[1-(3,5-dichloroanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
SMILESCC(C(=O)Nc1cc(Cl)cc(Cl)c1)S(=O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H15Cl2NO4S/c1-10(16(21)20-15-7-13(18)6-14(19)8-15)25(24)9-11-2-4-12(5-3-11)17(22)23/h2-8,10H,9H2,1H3,(H,20,21)(H,22,23)
InChIKeySCEZEQDWZFUKPW-UHFFFAOYSA-N
MW400.28 g/mol
LogP3.97
Rot. Bonds6

About 4-[[1-(3,5-dichloroanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid

4-[[1-(3,5-dichloroanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid (PubChem CID 123106802) has the molecular formula C17H15Cl2NO4S and a molecular weight of 400.28 g/mol. Its IUPAC name is 4-[[1-(3,5-dichloroanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-(3,5-dichloroanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
PubChem CID123106802
Molecular FormulaC17H15Cl2NO4S
Molecular Weight400.28 g/mol
Exact Mass399.01
IUPAC Name4-[[1-(3,5-dichloroanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
SMILESCC(C(=O)Nc1cc(Cl)cc(Cl)c1)S(=O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H15Cl2NO4S/c1-10(16(21)20-15-7-13(18)6-14(19)8-15)25(24)9-11-2-4-12(5-3-11)17(22)23/h2-8,10H,9H2,1H3,(H,20,21)(H,22,23)
InChIKeySCEZEQDWZFUKPW-UHFFFAOYSA-N
XLogP3.97
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[1-(3,5-dichloroanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3,5-dichloroanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid?
The IUPAC name of 4-[[1-(3,5-dichloroanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid (CID 123106802) is 4-[[1-(3,5-dichloroanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid.
What is the SMILES notation for 4-[[1-(3,5-dichloroanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid?
The canonical SMILES for 4-[[1-(3,5-dichloroanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid is CC(C(=O)Nc1cc(Cl)cc(Cl)c1)S(=O)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[1-(3,5-dichloroanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid?
The InChIKey is SCEZEQDWZFUKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2NO4S/c1-10(16(21)20-15-7-13(18)6-14(19)8-15)25(24)9-11-2-4-12(5-3-11)17(22)23/h2-8,10H,9H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 4-[[1-(3,5-dichloroanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid?
4-[[1-(3,5-dichloroanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid has a molecular weight of 400.28 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3,5-dichloroanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid is sourced from PubChem (CID 123106802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).