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

C27H30N2O5S — CID 46325369

IUPAC5-(4-benzylpiperidin-1-yl)-2-[(4-ethoxyphenyl)sulfonylamino]benzoic acid
SMILESCCOc1ccc(S(=O)(=O)Nc2ccc(N3CCC(Cc4ccccc4)CC3)cc2C(=O)O)cc1
InChIInChI=1S/C27H30N2O5S/c1-2-34-23-9-11-24(12-10-23)35(32,33)28-26-13-8-22(19-25(26)27(30)31)29-16-14-21(15-17-29)18-20-6-4-3-5-7-20/h3-13,19,21,28H,2,14-18H2,1H3,(H,30,31)
InChIKeyZDYODDNHCJBEIF-UHFFFAOYSA-N
MW494.61 g/mol
LogP5.04
Rot. Bonds9

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

5-(4-benzylpiperidin-1-yl)-2-[(4-ethoxyphenyl)sulfonylamino]benzoic acid (PubChem CID 46325369) has the molecular formula C27H30N2O5S and a molecular weight of 494.61 g/mol. Its IUPAC name is 5-(4-benzylpiperidin-1-yl)-2-[(4-ethoxyphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name5-(4-benzylpiperidin-1-yl)-2-[(4-ethoxyphenyl)sulfonylamino]benzoic acid
PubChem CID46325369
Molecular FormulaC27H30N2O5S
Molecular Weight494.61 g/mol
Exact Mass494.19
IUPAC Name5-(4-benzylpiperidin-1-yl)-2-[(4-ethoxyphenyl)sulfonylamino]benzoic acid
SMILESCCOc1ccc(S(=O)(=O)Nc2ccc(N3CCC(Cc4ccccc4)CC3)cc2C(=O)O)cc1
InChIInChI=1S/C27H30N2O5S/c1-2-34-23-9-11-24(12-10-23)35(32,33)28-26-13-8-22(19-25(26)27(30)31)29-16-14-21(15-17-29)18-20-6-4-3-5-7-20/h3-13,19,21,28H,2,14-18H2,1H3,(H,30,31)
InChIKeyZDYODDNHCJBEIF-UHFFFAOYSA-N
XLogP5.04
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.61
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-benzylpiperidin-1-yl)-2-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid
CID 46325331
5-(4-benzylpiperidin-1-yl)-2-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 46325359
2-[(4-ethoxyphenyl)sulfonylamino]-5-morpholin-4-ylbenzoic acid
CID 46325373
2-(4-benzylpiperidin-1-yl)-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054962
2-[(4-ethoxyphenyl)sulfonylamino]-5-[4-(2-fluorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146057835
5-(4-cyclohexylpiperazin-1-yl)-2-[(4-ethoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146057839
N-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide
CID 43889147
4-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]-N-phenylbenzenesulfonamide
CID 45375503
2-[(4-methoxyphenyl)sulfonylamino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid
CID 46325258
2-(4-benzylpiperidin-1-yl)-5-[(4-ethylphenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 46292022
2-(benzenesulfonamido)-5-morpholin-4-ylbenzoic acid
CID 45302820
2-[[4-(2-methylpropyl)phenyl]sulfonylamino]-5-pyrrolidin-1-ylbenzoic acid
CID 46325343

Frequently Asked Questions

What is the IUPAC name of 5-(4-benzylpiperidin-1-yl)-2-[(4-ethoxyphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 5-(4-benzylpiperidin-1-yl)-2-[(4-ethoxyphenyl)sulfonylamino]benzoic acid (CID 46325369) is 5-(4-benzylpiperidin-1-yl)-2-[(4-ethoxyphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 5-(4-benzylpiperidin-1-yl)-2-[(4-ethoxyphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 5-(4-benzylpiperidin-1-yl)-2-[(4-ethoxyphenyl)sulfonylamino]benzoic acid is CCOc1ccc(S(=O)(=O)Nc2ccc(N3CCC(Cc4ccccc4)CC3)cc2C(=O)O)cc1.
What is the InChIKey of 5-(4-benzylpiperidin-1-yl)-2-[(4-ethoxyphenyl)sulfonylamino]benzoic acid?
The InChIKey is ZDYODDNHCJBEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5S/c1-2-34-23-9-11-24(12-10-23)35(32,33)28-26-13-8-22(19-25(26)27(30)31)29-16-14-21(15-17-29)18-20-6-4-3-5-7-20/h3-13,19,21,28H,2,14-18H2,1H3,(H,30,31).
What are the key properties of 5-(4-benzylpiperidin-1-yl)-2-[(4-ethoxyphenyl)sulfonylamino]benzoic acid?
5-(4-benzylpiperidin-1-yl)-2-[(4-ethoxyphenyl)sulfonylamino]benzoic acid has a molecular weight of 494.61 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzylpiperidin-1-yl)-2-[(4-ethoxyphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 46325369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).