3-[3-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-2-hydroxypropoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid

C39H45FN2O9S — CID 68501046

About 3-[3-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-2-hydroxypropoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid

3-[3-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-2-hydroxypropoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid (PubChem CID 68501046) has the molecular formula C39H45FN2O9S and a molecular weight of 736.86 g/mol. Its IUPAC name is 3-[3-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-2-hydroxypropoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[3-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-2-hydroxypropoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid
• PubChem CID: 68501046
• Molecular Formula: C39H45FN2O9S
• Molecular Weight: 736.86 g/mol
• Exact Mass: 736.28
• IUPAC Name: 3-[3-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-2-hydroxypropoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid
• SMILES: COc1ccccc1COCCCOc1ccc(C2CCN(C(=O)O)CC2OCC(O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C39H45FN2O9S/c1-28-12-18-33(19-13-28)52(46,47)42(36-10-5-4-9-35(36)40)24-31(43)27-51-38-25-41(39(44)45)21-20-34(38)29-14-16-32(17-15-29)50-23-7-22-49-26-30-8-3-6-11-37(30)48-2/h3-6,8-19,31,34,38,43H,7,20-27H2,1-2H3,(H,44,45)
• InChIKey: FJKMTTMMLBUZMY-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 135.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.86
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-2-hydroxypropoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid?

The IUPAC name of 3-[3-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-2-hydroxypropoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid (CID 68501046) is 3-[3-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-2-hydroxypropoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid.

What is the SMILES notation for 3-[3-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-2-hydroxypropoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid?

The canonical SMILES for 3-[3-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-2-hydroxypropoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid is COc1ccccc1COCCCOc1ccc(C2CCN(C(=O)O)CC2OCC(O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1.

What is the InChIKey of 3-[3-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-2-hydroxypropoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid?

The InChIKey is FJKMTTMMLBUZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45FN2O9S/c1-28-12-18-33(19-13-28)52(46,47)42(36-10-5-4-9-35(36)40)24-31(43)27-51-38-25-41(39(44)45)21-20-34(38)29-14-16-32(17-15-29)50-23-7-22-49-26-30-8-3-6-11-37(30)48-2/h3-6,8-19,31,34,38,43H,7,20-27H2,1-2H3,(H,44,45).

What are the key properties of 3-[3-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-2-hydroxypropoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid?

3-[3-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-2-hydroxypropoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid has a molecular weight of 736.86 g/mol, XLogP of 6.24, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-2-hydroxypropoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 68501046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).