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

C28H33N3O5S — CID 18918271

IUPACmethyl 3-[(4-methylphenyl)sulfonylamino]-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoate
SMILESCOC(=O)CC(NS(=O)(=O)c1ccc(C)cc1)c1ccc(OCC2CCN(c3ccncc3)CC2)cc1
InChIInChI=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
InChIKeyNHDFFYAROHASCX-UHFFFAOYSA-N
MW523.66 g/mol
LogP4.27
Rot. Bonds10

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 Namemethyl 3-[(4-methylphenyl)sulfonylamino]-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoate
PubChem CID18918271
Molecular FormulaC28H33N3O5S
Molecular Weight523.66 g/mol
Exact Mass523.21
IUPAC Namemethyl 3-[(4-methylphenyl)sulfonylamino]-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoate
SMILESCOC(=O)CC(NS(=O)(=O)c1ccc(C)cc1)c1ccc(OCC2CCN(c3ccncc3)CC2)cc1
InChIInChI=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
InChIKeyNHDFFYAROHASCX-UHFFFAOYSA-N
XLogP4.27
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.66
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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).