Skip to content

2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid

C29H35N3O4S2 — CID 155542793

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid
SMILESCC(C)(C)c1ccc(N2CCN(S(=O)(=O)Nc3ccc(SCCc4ccccc4)cc3C(=O)O)CC2)cc1
InChIInChI=1S/C29H35N3O4S2/c1-29(2,3)23-9-11-24(12-10-23)31-16-18-32(19-17-31)38(35,36)30-27-14-13-25(21-26(27)28(33)34)37-20-15-22-7-5-4-6-8-22/h4-14,21,30H,15-20H2,1-3H3,(H,33,34)
InChIKeyQNFWYMWAXZJAME-UHFFFAOYSA-N
MW553.75 g/mol
LogP5.50
Rot. Bonds9

About 2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid

2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid (PubChem CID 155542793) has the molecular formula C29H35N3O4S2 and a molecular weight of 553.75 g/mol. Its IUPAC name is 2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid
PubChem CID155542793
Molecular FormulaC29H35N3O4S2
Molecular Weight553.75 g/mol
Exact Mass553.21
IUPAC Name2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid
SMILESCC(C)(C)c1ccc(N2CCN(S(=O)(=O)Nc3ccc(SCCc4ccccc4)cc3C(=O)O)CC2)cc1
InChIInChI=1S/C29H35N3O4S2/c1-29(2,3)23-9-11-24(12-10-23)31-16-18-32(19-17-31)38(35,36)30-27-14-13-25(21-26(27)28(33)34)37-20-15-22-7-5-4-6-8-22/h4-14,21,30H,15-20H2,1-3H3,(H,33,34)
InChIKeyQNFWYMWAXZJAME-UHFFFAOYSA-N
XLogP5.50
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.75
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-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-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid?
The IUPAC name of 2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid (CID 155542793) is 2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid.
What is the SMILES notation for 2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid?
The canonical SMILES for 2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid is CC(C)(C)c1ccc(N2CCN(S(=O)(=O)Nc3ccc(SCCc4ccccc4)cc3C(=O)O)CC2)cc1.
What is the InChIKey of 2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid?
The InChIKey is QNFWYMWAXZJAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4S2/c1-29(2,3)23-9-11-24(12-10-23)31-16-18-32(19-17-31)38(35,36)30-27-14-13-25(21-26(27)28(33)34)37-20-15-22-7-5-4-6-8-22/h4-14,21,30H,15-20H2,1-3H3,(H,33,34).
What are the key properties of 2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid?
2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid has a molecular weight of 553.75 g/mol, XLogP of 5.50, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid is sourced from PubChem (CID 155542793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.