methyl 3-[(4-methylphenyl)sulfonylamino]-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoate

C28H33N3O5S — CID 18918271

About methyl 3-[(4-methylphenyl)sulfonylamino]-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoate

methyl 3-[(4-methylphenyl)sulfonylamino]-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoate (PubChem CID 18918271) has the molecular formula C28H33N3O5S and a molecular weight of 523.66 g/mol. Its IUPAC name is methyl 3-[(4-methylphenyl)sulfonylamino]-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(4-methylphenyl)sulfonylamino]-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoate
• PubChem CID: 18918271
• Molecular Formula: C28H33N3O5S
• Molecular Weight: 523.66 g/mol
• Exact Mass: 523.21
• IUPAC Name: methyl 3-[(4-methylphenyl)sulfonylamino]-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoate
• SMILES: COC(=O)CC(NS(=O)(=O)c1ccc(C)cc1)c1ccc(OCC2CCN(c3ccncc3)CC2)cc1
• InChI: InChI=1S/C28H33N3O5S/c1-21-3-9-26(10-4-21)37(33,34)30-27(19-28(32)35-2)23-5-7-25(8-6-23)36-20-22-13-17-31(18-14-22)24-11-15-29-16-12-24/h3-12,15-16,22,27,30H,13-14,17-20H2,1-2H3
• InChIKey: NHDFFYAROHASCX-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.66
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-methylphenyl)sulfonylamino]-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoate?

The IUPAC name of methyl 3-[(4-methylphenyl)sulfonylamino]-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoate (CID 18918271) is methyl 3-[(4-methylphenyl)sulfonylamino]-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoate.

What is the SMILES notation for methyl 3-[(4-methylphenyl)sulfonylamino]-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoate?

The canonical SMILES for methyl 3-[(4-methylphenyl)sulfonylamino]-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoate is COC(=O)CC(NS(=O)(=O)c1ccc(C)cc1)c1ccc(OCC2CCN(c3ccncc3)CC2)cc1.

What is the InChIKey of methyl 3-[(4-methylphenyl)sulfonylamino]-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoate?

The InChIKey is NHDFFYAROHASCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5S/c1-21-3-9-26(10-4-21)37(33,34)30-27(19-28(32)35-2)23-5-7-25(8-6-23)36-20-22-13-17-31(18-14-22)24-11-15-29-16-12-24/h3-12,15-16,22,27,30H,13-14,17-20H2,1-2H3.

What are the key properties of methyl 3-[(4-methylphenyl)sulfonylamino]-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoate?

methyl 3-[(4-methylphenyl)sulfonylamino]-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoate has a molecular weight of 523.66 g/mol, XLogP of 4.27, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(4-methylphenyl)sulfonylamino]-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoate is sourced from PubChem (CID 18918271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).