methyl 2-(butylsulfonylamino)-3-[4-[2-(1-pyridin-4-ylpiperidin-4-yl)ethoxy]phenyl]propanoate

C26H37N3O5S — CID 57139987

IUPACmethyl 2-(butylsulfonylamino)-3-[4-[2-(1-pyridin-4-ylpiperidin-4-yl)ethoxy]phenyl]propanoate
SMILESCCCCS(=O)(=O)NC(Cc1ccc(OCCC2CCN(c3ccncc3)CC2)cc1)C(=O)OC
InChIInChI=1S/C26H37N3O5S/c1-3-4-19-35(31,32)28-25(26(30)33-2)20-22-5-7-24(8-6-22)34-18-13-21-11-16-29(17-12-21)23-9-14-27-15-10-23/h5-10,14-15,21,25,28H,3-4,11-13,16-20H2,1-2H3
InChIKeyFYWFYHNQNCIIMU-UHFFFAOYSA-N
MW503.67 g/mol
LogP3.57
Rot. Bonds13

About methyl 2-(butylsulfonylamino)-3-[4-[2-(1-pyridin-4-ylpiperidin-4-yl)ethoxy]phenyl]propanoate

methyl 2-(butylsulfonylamino)-3-[4-[2-(1-pyridin-4-ylpiperidin-4-yl)ethoxy]phenyl]propanoate (PubChem CID 57139987) has the molecular formula C26H37N3O5S and a molecular weight of 503.67 g/mol. Its IUPAC name is methyl 2-(butylsulfonylamino)-3-[4-[2-(1-pyridin-4-ylpiperidin-4-yl)ethoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-(butylsulfonylamino)-3-[4-[2-(1-pyridin-4-ylpiperidin-4-yl)ethoxy]phenyl]propanoate
PubChem CID57139987
Molecular FormulaC26H37N3O5S
Molecular Weight503.67 g/mol
Exact Mass503.25
IUPAC Namemethyl 2-(butylsulfonylamino)-3-[4-[2-(1-pyridin-4-ylpiperidin-4-yl)ethoxy]phenyl]propanoate
SMILESCCCCS(=O)(=O)NC(Cc1ccc(OCCC2CCN(c3ccncc3)CC2)cc1)C(=O)OC
InChIInChI=1S/C26H37N3O5S/c1-3-4-19-35(31,32)28-25(26(30)33-2)20-22-5-7-24(8-6-22)34-18-13-21-11-16-29(17-12-21)23-9-14-27-15-10-23/h5-10,14-15,21,25,28H,3-4,11-13,16-20H2,1-2H3
InChIKeyFYWFYHNQNCIIMU-UHFFFAOYSA-N
XLogP3.57
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.67
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(butylsulfonylamino)-3-[4-[2-(1-pyridin-4-ylpiperidin-4-yl)ethoxy]phenyl]propanoate?
The IUPAC name of methyl 2-(butylsulfonylamino)-3-[4-[2-(1-pyridin-4-ylpiperidin-4-yl)ethoxy]phenyl]propanoate (CID 57139987) is methyl 2-(butylsulfonylamino)-3-[4-[2-(1-pyridin-4-ylpiperidin-4-yl)ethoxy]phenyl]propanoate.
What is the SMILES notation for methyl 2-(butylsulfonylamino)-3-[4-[2-(1-pyridin-4-ylpiperidin-4-yl)ethoxy]phenyl]propanoate?
The canonical SMILES for methyl 2-(butylsulfonylamino)-3-[4-[2-(1-pyridin-4-ylpiperidin-4-yl)ethoxy]phenyl]propanoate is CCCCS(=O)(=O)NC(Cc1ccc(OCCC2CCN(c3ccncc3)CC2)cc1)C(=O)OC.
What is the InChIKey of methyl 2-(butylsulfonylamino)-3-[4-[2-(1-pyridin-4-ylpiperidin-4-yl)ethoxy]phenyl]propanoate?
The InChIKey is FYWFYHNQNCIIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O5S/c1-3-4-19-35(31,32)28-25(26(30)33-2)20-22-5-7-24(8-6-22)34-18-13-21-11-16-29(17-12-21)23-9-14-27-15-10-23/h5-10,14-15,21,25,28H,3-4,11-13,16-20H2,1-2H3.
What are the key properties of methyl 2-(butylsulfonylamino)-3-[4-[2-(1-pyridin-4-ylpiperidin-4-yl)ethoxy]phenyl]propanoate?
methyl 2-(butylsulfonylamino)-3-[4-[2-(1-pyridin-4-ylpiperidin-4-yl)ethoxy]phenyl]propanoate has a molecular weight of 503.67 g/mol, XLogP of 3.57, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(butylsulfonylamino)-3-[4-[2-(1-pyridin-4-ylpiperidin-4-yl)ethoxy]phenyl]propanoate is sourced from PubChem (CID 57139987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).