2-[(4-fluorophenyl)methyl-piperazin-1-ylsulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid

C26H28FN3O4S2 — CID 122641908

IUPAC2-[(4-fluorophenyl)methyl-piperazin-1-ylsulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid
SMILESO=C(O)c1cc(SCCc2ccccc2)ccc1N(Cc1ccc(F)cc1)S(=O)(=O)N1CCNCC1
InChIInChI=1S/C26H28FN3O4S2/c27-22-8-6-21(7-9-22)19-30(36(33,34)29-15-13-28-14-16-29)25-11-10-23(18-24(25)26(31)32)35-17-12-20-4-2-1-3-5-20/h1-11,18,28H,12-17,19H2,(H,31,32)
InChIKeyOQVMQOQBHXNDGI-UHFFFAOYSA-N
MW529.66 g/mol
LogP4.02
Rot. Bonds10

About 2-[(4-fluorophenyl)methyl-piperazin-1-ylsulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid

2-[(4-fluorophenyl)methyl-piperazin-1-ylsulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid (PubChem CID 122641908) has the molecular formula C26H28FN3O4S2 and a molecular weight of 529.66 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl-piperazin-1-ylsulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl-piperazin-1-ylsulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid
PubChem CID122641908
Molecular FormulaC26H28FN3O4S2
Molecular Weight529.66 g/mol
Exact Mass529.15
IUPAC Name2-[(4-fluorophenyl)methyl-piperazin-1-ylsulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid
SMILESO=C(O)c1cc(SCCc2ccccc2)ccc1N(Cc1ccc(F)cc1)S(=O)(=O)N1CCNCC1
InChIInChI=1S/C26H28FN3O4S2/c27-22-8-6-21(7-9-22)19-30(36(33,34)29-15-13-28-14-16-29)25-11-10-23(18-24(25)26(31)32)35-17-12-20-4-2-1-3-5-20/h1-11,18,28H,12-17,19H2,(H,31,32)
InChIKeyOQVMQOQBHXNDGI-UHFFFAOYSA-N
XLogP4.02
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.66
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(4-fluorophenyl)methyl-piperazin-1-ylsulfonylamino]-5-(2-phenylethylsulfanyl)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 2-[(4-fluorophenyl)methyl-piperazin-1-ylsulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid?
The IUPAC name of 2-[(4-fluorophenyl)methyl-piperazin-1-ylsulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid (CID 122641908) is 2-[(4-fluorophenyl)methyl-piperazin-1-ylsulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl-piperazin-1-ylsulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid?
The canonical SMILES for 2-[(4-fluorophenyl)methyl-piperazin-1-ylsulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid is O=C(O)c1cc(SCCc2ccccc2)ccc1N(Cc1ccc(F)cc1)S(=O)(=O)N1CCNCC1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl-piperazin-1-ylsulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid?
The InChIKey is OQVMQOQBHXNDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O4S2/c27-22-8-6-21(7-9-22)19-30(36(33,34)29-15-13-28-14-16-29)25-11-10-23(18-24(25)26(31)32)35-17-12-20-4-2-1-3-5-20/h1-11,18,28H,12-17,19H2,(H,31,32).
What are the key properties of 2-[(4-fluorophenyl)methyl-piperazin-1-ylsulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid?
2-[(4-fluorophenyl)methyl-piperazin-1-ylsulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid has a molecular weight of 529.66 g/mol, XLogP of 4.02, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl-piperazin-1-ylsulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid is sourced from PubChem (CID 122641908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).