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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Related Compounds

N-[5-(4-formylpiperazin-1-yl)-2-methoxyphenyl]butane-1-sulfonamide
CID 110428724
N-(2,5-dipyrrolidin-1-ylphenyl)butane-1-sulfonamide
CID 110400368
4-[(5-chloro-2-ethoxyphenyl)sulfamoyl]butanoic acid
CID 60933027
3-(butylsulfonylamino)-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoic acid
CID 18918485
4-[(2-methoxy-5-methylphenyl)sulfamoyl]butanoic acid
CID 28513919
5-oxo-5-(4-pyridin-4-ylpiperazin-1-yl)pentanoic acid
CID 134069474
N-[3-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]propane-1-sulfonamide
CID 36748465
2-(2-methoxyethoxy)-N-(2-methoxy-5-piperidin-1-ylphenyl)ethanesulfonamide
CID 110613184
2-(butylsulfonylamino)-2-[4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetic acid
CID 70189907
N-(2-methyl-4-pyrrolidin-1-ylphenyl)propane-1-sulfonamide
CID 60640535
[2-(butylsulfonylamino)-6-(4-pyridin-4-ylbutoxy)phenyl] propanoate
CID 175023085
methyl 2-(butylsulfonylamino)-3-[4-[2-(1-pyridin-4-ylpiperidin-4-yl)ethoxy]phenyl]propanoate
CID 57139987

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).