6-(4-benzylpiperidin-1-yl)-5-[(2,4,5-trimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid

C27H31N3O4S — CID 53056744

IUPAC6-(4-benzylpiperidin-1-yl)-5-[(2,4,5-trimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid
SMILESCc1cc(C)c(S(=O)(=O)Nc2cc(C(=O)O)cnc2N2CCC(Cc3ccccc3)CC2)cc1C
InChIInChI=1S/C27H31N3O4S/c1-18-13-20(3)25(14-19(18)2)35(33,34)29-24-16-23(27(31)32)17-28-26(24)30-11-9-22(10-12-30)15-21-7-5-4-6-8-21/h4-8,13-14,16-17,22,29H,9-12,15H2,1-3H3,(H,31,32)
InChIKeyWQXPOCDERGFSAE-UHFFFAOYSA-N
MW493.63 g/mol
LogP4.96
Rot. Bonds7

About 6-(4-benzylpiperidin-1-yl)-5-[(2,4,5-trimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid

6-(4-benzylpiperidin-1-yl)-5-[(2,4,5-trimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid (PubChem CID 53056744) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is 6-(4-benzylpiperidin-1-yl)-5-[(2,4,5-trimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(4-benzylpiperidin-1-yl)-5-[(2,4,5-trimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid
PubChem CID53056744
Molecular FormulaC27H31N3O4S
Molecular Weight493.63 g/mol
Exact Mass493.20
IUPAC Name6-(4-benzylpiperidin-1-yl)-5-[(2,4,5-trimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid
SMILESCc1cc(C)c(S(=O)(=O)Nc2cc(C(=O)O)cnc2N2CCC(Cc3ccccc3)CC2)cc1C
InChIInChI=1S/C27H31N3O4S/c1-18-13-20(3)25(14-19(18)2)35(33,34)29-24-16-23(27(31)32)17-28-26(24)30-11-9-22(10-12-30)15-21-7-5-4-6-8-21/h4-8,13-14,16-17,22,29H,9-12,15H2,1-3H3,(H,31,32)
InChIKeyWQXPOCDERGFSAE-UHFFFAOYSA-N
XLogP4.96
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-(4-benzylpiperidin-1-yl)-5-[(2,4,5-trimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid with MolForge

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Related Compounds

5-[(2-methylphenyl)sulfonylamino]-6-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 53024994
5-[(2-methylphenyl)sulfonylamino]-6-(4-methylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 53056778
2-(4-benzylpiperidin-1-yl)-5-[(5-fluoro-2-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 53024528
5-(benzenesulfonamido)-6-(4-methylpiperidin-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146071260
5-(4-benzylpiperidin-1-yl)-2-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 46325359
2-(4-benzylpiperidin-1-yl)-5-[(4-ethylphenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 46292022
2-(4-methylpiperidin-1-yl)-5-[(2,4,5-trimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 53024598
5-[(5-fluoro-2-methylphenyl)sulfonylamino]-6-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146056298
5-(4-benzylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 82535114
N-[5-(4-benzylpiperidine-1-carbonyl)-2-piperazin-1-yl-3-pyridinyl]cyclopropanecarboxamide
CID 50828082
5-[(4-ethylphenyl)sulfonylamino]-6-(3-methylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 53056810
2-pyrrolidin-1-yl-5-[(2,4,5-trimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 53004779

Frequently Asked Questions

What is the IUPAC name of 6-(4-benzylpiperidin-1-yl)-5-[(2,4,5-trimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid?
The IUPAC name of 6-(4-benzylpiperidin-1-yl)-5-[(2,4,5-trimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid (CID 53056744) is 6-(4-benzylpiperidin-1-yl)-5-[(2,4,5-trimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-(4-benzylpiperidin-1-yl)-5-[(2,4,5-trimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-(4-benzylpiperidin-1-yl)-5-[(2,4,5-trimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid is Cc1cc(C)c(S(=O)(=O)Nc2cc(C(=O)O)cnc2N2CCC(Cc3ccccc3)CC2)cc1C.
What is the InChIKey of 6-(4-benzylpiperidin-1-yl)-5-[(2,4,5-trimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid?
The InChIKey is WQXPOCDERGFSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-18-13-20(3)25(14-19(18)2)35(33,34)29-24-16-23(27(31)32)17-28-26(24)30-11-9-22(10-12-30)15-21-7-5-4-6-8-21/h4-8,13-14,16-17,22,29H,9-12,15H2,1-3H3,(H,31,32).
What are the key properties of 6-(4-benzylpiperidin-1-yl)-5-[(2,4,5-trimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid?
6-(4-benzylpiperidin-1-yl)-5-[(2,4,5-trimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid has a molecular weight of 493.63 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzylpiperidin-1-yl)-5-[(2,4,5-trimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 53056744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).