3-(butylsulfonylamino)-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoic acid

C24H33N3O5S — CID 18918485

IUPAC3-(butylsulfonylamino)-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoic acid
SMILESCCCCS(=O)(=O)NC(CC(=O)O)c1ccc(OCC2CCN(c3ccncc3)CC2)cc1
InChIInChI=1S/C24H33N3O5S/c1-2-3-16-33(30,31)26-23(17-24(28)29)20-4-6-22(7-5-20)32-18-19-10-14-27(15-11-19)21-8-12-25-13-9-21/h4-9,12-13,19,23,26H,2-3,10-11,14-18H2,1H3,(H,28,29)
InChIKeyQPAWTCMDWDIEBH-UHFFFAOYSA-N
MW475.61 g/mol
LogP3.61
Rot. Bonds12

About 3-(butylsulfonylamino)-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoic acid

3-(butylsulfonylamino)-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoic acid (PubChem CID 18918485) has the molecular formula C24H33N3O5S and a molecular weight of 475.61 g/mol. Its IUPAC name is 3-(butylsulfonylamino)-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-(butylsulfonylamino)-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoic acid
PubChem CID18918485
Molecular FormulaC24H33N3O5S
Molecular Weight475.61 g/mol
Exact Mass475.21
IUPAC Name3-(butylsulfonylamino)-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoic acid
SMILESCCCCS(=O)(=O)NC(CC(=O)O)c1ccc(OCC2CCN(c3ccncc3)CC2)cc1
InChIInChI=1S/C24H33N3O5S/c1-2-3-16-33(30,31)26-23(17-24(28)29)20-4-6-22(7-5-20)32-18-19-10-14-27(15-11-19)21-8-12-25-13-9-21/h4-9,12-13,19,23,26H,2-3,10-11,14-18H2,1H3,(H,28,29)
InChIKeyQPAWTCMDWDIEBH-UHFFFAOYSA-N
XLogP3.61
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(butylsulfonylamino)-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoic acid?
The IUPAC name of 3-(butylsulfonylamino)-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoic acid (CID 18918485) is 3-(butylsulfonylamino)-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-(butylsulfonylamino)-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-(butylsulfonylamino)-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoic acid is CCCCS(=O)(=O)NC(CC(=O)O)c1ccc(OCC2CCN(c3ccncc3)CC2)cc1.
What is the InChIKey of 3-(butylsulfonylamino)-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoic acid?
The InChIKey is QPAWTCMDWDIEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O5S/c1-2-3-16-33(30,31)26-23(17-24(28)29)20-4-6-22(7-5-20)32-18-19-10-14-27(15-11-19)21-8-12-25-13-9-21/h4-9,12-13,19,23,26H,2-3,10-11,14-18H2,1H3,(H,28,29).
What are the key properties of 3-(butylsulfonylamino)-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoic acid?
3-(butylsulfonylamino)-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoic acid has a molecular weight of 475.61 g/mol, XLogP of 3.61, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylsulfonylamino)-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 18918485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).