4-[2-(butylsulfonylamino)-4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoic acid

C23H32N4O5S — CID 70078678

IUPAC4-[2-(butylsulfonylamino)-4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoic acid
SMILESCCCCS(=O)(=O)Nc1cc(N2CCN(c3ccncc3)CC2)ccc1OCCCC(=O)O
InChIInChI=1S/C23H32N4O5S/c1-2-3-17-33(30,31)25-21-18-20(6-7-22(21)32-16-4-5-23(28)29)27-14-12-26(13-15-27)19-8-10-24-11-9-19/h6-11,18,25H,2-5,12-17H2,1H3,(H,28,29)
InChIKeyVXPVRFNXJDWISC-UHFFFAOYSA-N
MW476.60 g/mol
LogP3.19
Rot. Bonds12

About 4-[2-(butylsulfonylamino)-4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoic acid

4-[2-(butylsulfonylamino)-4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoic acid (PubChem CID 70078678) has the molecular formula C23H32N4O5S and a molecular weight of 476.60 g/mol. Its IUPAC name is 4-[2-(butylsulfonylamino)-4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-(butylsulfonylamino)-4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoic acid
PubChem CID70078678
Molecular FormulaC23H32N4O5S
Molecular Weight476.60 g/mol
Exact Mass476.21
IUPAC Name4-[2-(butylsulfonylamino)-4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoic acid
SMILESCCCCS(=O)(=O)Nc1cc(N2CCN(c3ccncc3)CC2)ccc1OCCCC(=O)O
InChIInChI=1S/C23H32N4O5S/c1-2-3-17-33(30,31)25-21-18-20(6-7-22(21)32-16-4-5-23(28)29)27-14-12-26(13-15-27)19-8-10-24-11-9-19/h6-11,18,25H,2-5,12-17H2,1H3,(H,28,29)
InChIKeyVXPVRFNXJDWISC-UHFFFAOYSA-N
XLogP3.19
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(butylsulfonylamino)-4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoic acid?
The IUPAC name of 4-[2-(butylsulfonylamino)-4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoic acid (CID 70078678) is 4-[2-(butylsulfonylamino)-4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-(butylsulfonylamino)-4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoic acid?
The canonical SMILES for 4-[2-(butylsulfonylamino)-4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoic acid is CCCCS(=O)(=O)Nc1cc(N2CCN(c3ccncc3)CC2)ccc1OCCCC(=O)O.
What is the InChIKey of 4-[2-(butylsulfonylamino)-4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoic acid?
The InChIKey is VXPVRFNXJDWISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O5S/c1-2-3-17-33(30,31)25-21-18-20(6-7-22(21)32-16-4-5-23(28)29)27-14-12-26(13-15-27)19-8-10-24-11-9-19/h6-11,18,25H,2-5,12-17H2,1H3,(H,28,29).
What are the key properties of 4-[2-(butylsulfonylamino)-4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoic acid?
4-[2-(butylsulfonylamino)-4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoic acid has a molecular weight of 476.60 g/mol, XLogP of 3.19, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(butylsulfonylamino)-4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoic acid is sourced from PubChem (CID 70078678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).