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

C26H28N2O4S — CID 46325359

IUPAC5-(4-benzylpiperidin-1-yl)-2-[(2-methylphenyl)sulfonylamino]benzoic acid
SMILESCc1ccccc1S(=O)(=O)Nc1ccc(N2CCC(Cc3ccccc3)CC2)cc1C(=O)O
InChIInChI=1S/C26H28N2O4S/c1-19-7-5-6-10-25(19)33(31,32)27-24-12-11-22(18-23(24)26(29)30)28-15-13-21(14-16-28)17-20-8-3-2-4-9-20/h2-12,18,21,27H,13-17H2,1H3,(H,29,30)
InChIKeyLFDAHZTYQJQZAD-UHFFFAOYSA-N
MW464.59 g/mol
LogP4.95
Rot. Bonds7

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

5-(4-benzylpiperidin-1-yl)-2-[(2-methylphenyl)sulfonylamino]benzoic acid (PubChem CID 46325359) has the molecular formula C26H28N2O4S and a molecular weight of 464.59 g/mol. Its IUPAC name is 5-(4-benzylpiperidin-1-yl)-2-[(2-methylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name5-(4-benzylpiperidin-1-yl)-2-[(2-methylphenyl)sulfonylamino]benzoic acid
PubChem CID46325359
Molecular FormulaC26H28N2O4S
Molecular Weight464.59 g/mol
Exact Mass464.18
IUPAC Name5-(4-benzylpiperidin-1-yl)-2-[(2-methylphenyl)sulfonylamino]benzoic acid
SMILESCc1ccccc1S(=O)(=O)Nc1ccc(N2CCC(Cc3ccccc3)CC2)cc1C(=O)O
InChIInChI=1S/C26H28N2O4S/c1-19-7-5-6-10-25(19)33(31,32)27-24-12-11-22(18-23(24)26(29)30)28-15-13-21(14-16-28)17-20-8-3-2-4-9-20/h2-12,18,21,27H,13-17H2,1H3,(H,29,30)
InChIKeyLFDAHZTYQJQZAD-UHFFFAOYSA-N
XLogP4.95
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-benzylpiperidin-1-yl)-2-[(4-ethoxyphenyl)sulfonylamino]benzoic acid
CID 46325369
5-(4-benzylpiperidin-1-yl)-2-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid
CID 46325331
5-(azepan-1-yl)-2-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid
CID 46325313
2-[(2-ethylphenyl)sulfonylamino]-5-(4-phenylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146057857
2-(4-benzylpiperidin-1-yl)-5-[(5-fluoro-2-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 53024528
6-(4-benzylpiperidin-1-yl)-5-[(2,4,5-trimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 53056744
5-(4-benzylpiperidin-1-yl)-2-[(2-chlorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146057895
2-[(2,5-dimethoxyphenyl)sulfonylamino]-5-(4-ethoxycarbonylpiperidin-1-yl)benzoic acid
CID 46325310
5-[(2-methylphenyl)sulfonylamino]-6-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 53024994
2-[(2-ethylphenyl)sulfonylamino]-5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid
CID 46325222
2-[(3,4-dimethylphenyl)sulfonylamino]-5-(4-methylpiperazin-1-yl)benzoic acid
CID 50780938
4-(4-benzylpiperidin-1-yl)benzoic acid
CID 22730857

Frequently Asked Questions

What is the IUPAC name of 5-(4-benzylpiperidin-1-yl)-2-[(2-methylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 5-(4-benzylpiperidin-1-yl)-2-[(2-methylphenyl)sulfonylamino]benzoic acid (CID 46325359) is 5-(4-benzylpiperidin-1-yl)-2-[(2-methylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 5-(4-benzylpiperidin-1-yl)-2-[(2-methylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 5-(4-benzylpiperidin-1-yl)-2-[(2-methylphenyl)sulfonylamino]benzoic acid is Cc1ccccc1S(=O)(=O)Nc1ccc(N2CCC(Cc3ccccc3)CC2)cc1C(=O)O.
What is the InChIKey of 5-(4-benzylpiperidin-1-yl)-2-[(2-methylphenyl)sulfonylamino]benzoic acid?
The InChIKey is LFDAHZTYQJQZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4S/c1-19-7-5-6-10-25(19)33(31,32)27-24-12-11-22(18-23(24)26(29)30)28-15-13-21(14-16-28)17-20-8-3-2-4-9-20/h2-12,18,21,27H,13-17H2,1H3,(H,29,30).
What are the key properties of 5-(4-benzylpiperidin-1-yl)-2-[(2-methylphenyl)sulfonylamino]benzoic acid?
5-(4-benzylpiperidin-1-yl)-2-[(2-methylphenyl)sulfonylamino]benzoic acid has a molecular weight of 464.59 g/mol, XLogP of 4.95, 7 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-[(2-methylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 46325359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).