11-[[5-phenyl-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]undecanoic acid

C27H34N4O5S — CID 162674089

IUPAC11-[[5-phenyl-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]undecanoic acid
SMILESNS(=O)(=O)c1ccc(-n2nc(C(=O)NCCCCCCCCCCC(=O)O)cc2-c2ccccc2)cc1
InChIInChI=1S/C27H34N4O5S/c28-37(35,36)23-17-15-22(16-18-23)31-25(21-12-8-7-9-13-21)20-24(30-31)27(34)29-19-11-6-4-2-1-3-5-10-14-26(32)33/h7-9,12-13,15-18,20H,1-6,10-11,14,19H2,(H,29,34)(H,32,33)(H2,28,35,36)
InChIKeyMGNLVGHIDUTJBV-UHFFFAOYSA-N
MW526.66 g/mol
LogP4.51
Rot. Bonds15

About 11-[[5-phenyl-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]undecanoic acid

11-[[5-phenyl-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]undecanoic acid (PubChem CID 162674089) has the molecular formula C27H34N4O5S and a molecular weight of 526.66 g/mol. Its IUPAC name is 11-[[5-phenyl-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]undecanoic acid.

Molecular Properties

Compound Name11-[[5-phenyl-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]undecanoic acid
PubChem CID162674089
Molecular FormulaC27H34N4O5S
Molecular Weight526.66 g/mol
Exact Mass526.22
IUPAC Name11-[[5-phenyl-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]undecanoic acid
SMILESNS(=O)(=O)c1ccc(-n2nc(C(=O)NCCCCCCCCCCC(=O)O)cc2-c2ccccc2)cc1
InChIInChI=1S/C27H34N4O5S/c28-37(35,36)23-17-15-22(16-18-23)31-25(21-12-8-7-9-13-21)20-24(30-31)27(34)29-19-11-6-4-2-1-3-5-10-14-26(32)33/h7-9,12-13,15-18,20H,1-6,10-11,14,19H2,(H,29,34)(H,32,33)(H2,28,35,36)
InChIKeyMGNLVGHIDUTJBV-UHFFFAOYSA-N
XLogP4.51
TPSA144.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.66
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-[[5-phenyl-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]undecanoic acid?
The IUPAC name of 11-[[5-phenyl-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]undecanoic acid (CID 162674089) is 11-[[5-phenyl-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]undecanoic acid.
What is the SMILES notation for 11-[[5-phenyl-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]undecanoic acid?
The canonical SMILES for 11-[[5-phenyl-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]undecanoic acid is NS(=O)(=O)c1ccc(-n2nc(C(=O)NCCCCCCCCCCC(=O)O)cc2-c2ccccc2)cc1.
What is the InChIKey of 11-[[5-phenyl-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]undecanoic acid?
The InChIKey is MGNLVGHIDUTJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O5S/c28-37(35,36)23-17-15-22(16-18-23)31-25(21-12-8-7-9-13-21)20-24(30-31)27(34)29-19-11-6-4-2-1-3-5-10-14-26(32)33/h7-9,12-13,15-18,20H,1-6,10-11,14,19H2,(H,29,34)(H,32,33)(H2,28,35,36).
What are the key properties of 11-[[5-phenyl-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]undecanoic acid?
11-[[5-phenyl-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]undecanoic acid has a molecular weight of 526.66 g/mol, XLogP of 4.51, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[[5-phenyl-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]undecanoic acid is sourced from PubChem (CID 162674089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).