5-(4-benzylpiperidin-1-yl)-2-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid

C28H32N2O4S — CID 46325331

IUPAC5-(4-benzylpiperidin-1-yl)-2-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid
SMILESCC(C)c1ccc(S(=O)(=O)Nc2ccc(N3CCC(Cc4ccccc4)CC3)cc2C(=O)O)cc1
InChIInChI=1S/C28H32N2O4S/c1-20(2)23-8-11-25(12-9-23)35(33,34)29-27-13-10-24(19-26(27)28(31)32)30-16-14-22(15-17-30)18-21-6-4-3-5-7-21/h3-13,19-20,22,29H,14-18H2,1-2H3,(H,31,32)
InChIKeyYDKPMOQNYUESHK-UHFFFAOYSA-N
MW492.64 g/mol
LogP5.77
Rot. Bonds8

About 5-(4-benzylpiperidin-1-yl)-2-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid

5-(4-benzylpiperidin-1-yl)-2-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid (PubChem CID 46325331) has the molecular formula C28H32N2O4S and a molecular weight of 492.64 g/mol. Its IUPAC name is 5-(4-benzylpiperidin-1-yl)-2-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name5-(4-benzylpiperidin-1-yl)-2-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid
PubChem CID46325331
Molecular FormulaC28H32N2O4S
Molecular Weight492.64 g/mol
Exact Mass492.21
IUPAC Name5-(4-benzylpiperidin-1-yl)-2-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid
SMILESCC(C)c1ccc(S(=O)(=O)Nc2ccc(N3CCC(Cc4ccccc4)CC3)cc2C(=O)O)cc1
InChIInChI=1S/C28H32N2O4S/c1-20(2)23-8-11-25(12-9-23)35(33,34)29-27-13-10-24(19-26(27)28(31)32)30-16-14-22(15-17-30)18-21-6-4-3-5-7-21/h3-13,19-20,22,29H,14-18H2,1-2H3,(H,31,32)
InChIKeyYDKPMOQNYUESHK-UHFFFAOYSA-N
XLogP5.77
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.64
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-(4-benzylpiperidin-1-yl)-2-[(4-propan-2-ylphenyl)sulfonylamino]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

Related Compounds

5-(4-benzylpiperidin-1-yl)-2-[(4-ethoxyphenyl)sulfonylamino]benzoic acid
CID 46325369
5-(4-benzylpiperidin-1-yl)-2-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 46325359
2-[[4-(2-methylpropyl)phenyl]sulfonylamino]-5-pyrrolidin-1-ylbenzoic acid
CID 46325343
5-(azepan-1-yl)-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid
CID 46325342
2-(benzenesulfonamido)-5-morpholin-4-ylbenzoic acid
CID 45302820
5-(4-benzylpiperidin-1-yl)-2-[(2-chlorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146057895
5-(4-phenylpiperazin-1-yl)-2-[(4-propylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146057862
2-(benzenesulfonamido)-5-(4-phenylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146057681
5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 46325158
5-(4-ethylpiperazin-1-yl)-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146057807
2-(4-benzylpiperidin-1-yl)-5-[(4-ethylphenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 46292022
2-(4-benzylpiperidin-1-yl)-5-[(4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)benzamide
CID 42751667

Frequently Asked Questions

What is the IUPAC name of 5-(4-benzylpiperidin-1-yl)-2-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 5-(4-benzylpiperidin-1-yl)-2-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid (CID 46325331) is 5-(4-benzylpiperidin-1-yl)-2-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 5-(4-benzylpiperidin-1-yl)-2-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 5-(4-benzylpiperidin-1-yl)-2-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid is CC(C)c1ccc(S(=O)(=O)Nc2ccc(N3CCC(Cc4ccccc4)CC3)cc2C(=O)O)cc1.
What is the InChIKey of 5-(4-benzylpiperidin-1-yl)-2-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid?
The InChIKey is YDKPMOQNYUESHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O4S/c1-20(2)23-8-11-25(12-9-23)35(33,34)29-27-13-10-24(19-26(27)28(31)32)30-16-14-22(15-17-30)18-21-6-4-3-5-7-21/h3-13,19-20,22,29H,14-18H2,1-2H3,(H,31,32).
What are the key properties of 5-(4-benzylpiperidin-1-yl)-2-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid?
5-(4-benzylpiperidin-1-yl)-2-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid has a molecular weight of 492.64 g/mol, XLogP of 5.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzylpiperidin-1-yl)-2-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 46325331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).