4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-sulfamoylphenyl)benzamide

C31H21F3N4O3S — CID 87183662

IUPAC4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-sulfamoylphenyl)benzamide
SMILESNS(=O)(=O)c1ccc(NC(=O)c2ccc(-n3nc(C(F)(F)F)cc3-c3ccc4c(ccc5ccccc54)c3)cc2)cc1
InChIInChI=1S/C31H21F3N4O3S/c32-31(33,34)29-18-28(22-9-16-27-21(17-22)6-5-19-3-1-2-4-26(19)27)38(37-29)24-12-7-20(8-13-24)30(39)36-23-10-14-25(15-11-23)42(35,40)41/h1-18H,(H,36,39)(H2,35,40,41)
InChIKeyZVENOBSPAQLIFI-UHFFFAOYSA-N
MW586.60 g/mol
LogP6.76
Rot. Bonds5

About 4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-sulfamoylphenyl)benzamide

4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-sulfamoylphenyl)benzamide (PubChem CID 87183662) has the molecular formula C31H21F3N4O3S and a molecular weight of 586.60 g/mol. Its IUPAC name is 4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-sulfamoylphenyl)benzamide.

Molecular Properties

Compound Name4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-sulfamoylphenyl)benzamide
PubChem CID87183662
Molecular FormulaC31H21F3N4O3S
Molecular Weight586.60 g/mol
Exact Mass586.13
IUPAC Name4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-sulfamoylphenyl)benzamide
SMILESNS(=O)(=O)c1ccc(NC(=O)c2ccc(-n3nc(C(F)(F)F)cc3-c3ccc4c(ccc5ccccc54)c3)cc2)cc1
InChIInChI=1S/C31H21F3N4O3S/c32-31(33,34)29-18-28(22-9-16-27-21(17-22)6-5-19-3-1-2-4-26(19)27)38(37-29)24-12-7-20(8-13-24)30(39)36-23-10-14-25(15-11-23)42(35,40)41/h1-18H,(H,36,39)(H2,35,40,41)
InChIKeyZVENOBSPAQLIFI-UHFFFAOYSA-N
XLogP6.76
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.60
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-sulfamoylphenyl)benzamide?
The IUPAC name of 4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-sulfamoylphenyl)benzamide (CID 87183662) is 4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-sulfamoylphenyl)benzamide.
What is the SMILES notation for 4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-sulfamoylphenyl)benzamide?
The canonical SMILES for 4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-sulfamoylphenyl)benzamide is NS(=O)(=O)c1ccc(NC(=O)c2ccc(-n3nc(C(F)(F)F)cc3-c3ccc4c(ccc5ccccc54)c3)cc2)cc1.
What is the InChIKey of 4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-sulfamoylphenyl)benzamide?
The InChIKey is ZVENOBSPAQLIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21F3N4O3S/c32-31(33,34)29-18-28(22-9-16-27-21(17-22)6-5-19-3-1-2-4-26(19)27)38(37-29)24-12-7-20(8-13-24)30(39)36-23-10-14-25(15-11-23)42(35,40)41/h1-18H,(H,36,39)(H2,35,40,41).
What are the key properties of 4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-sulfamoylphenyl)benzamide?
4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-sulfamoylphenyl)benzamide has a molecular weight of 586.60 g/mol, XLogP of 6.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-sulfamoylphenyl)benzamide is sourced from PubChem (CID 87183662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).