N-[4-(butylsulfamoyl)phenyl]-3-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzamide

C26H29F3N4O3S — CID 67204854

IUPACN-[4-(butylsulfamoyl)phenyl]-3-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzamide
SMILESCCCCNS(=O)(=O)c1ccc(NC(=O)c2cccc(Cn3nc(C(F)(F)F)c4c3CCCC4)c2)cc1
InChIInChI=1S/C26H29F3N4O3S/c1-2-3-15-30-37(35,36)21-13-11-20(12-14-21)31-25(34)19-8-6-7-18(16-19)17-33-23-10-5-4-9-22(23)24(32-33)26(27,28)29/h6-8,11-14,16,30H,2-5,9-10,15,17H2,1H3,(H,31,34)
InChIKeyPCPFLUKBZITMMI-UHFFFAOYSA-N
MW534.60 g/mol
LogP5.16
Rot. Bonds9

About N-[4-(butylsulfamoyl)phenyl]-3-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzamide

N-[4-(butylsulfamoyl)phenyl]-3-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzamide (PubChem CID 67204854) has the molecular formula C26H29F3N4O3S and a molecular weight of 534.60 g/mol. Its IUPAC name is N-[4-(butylsulfamoyl)phenyl]-3-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[4-(butylsulfamoyl)phenyl]-3-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzamide
PubChem CID67204854
Molecular FormulaC26H29F3N4O3S
Molecular Weight534.60 g/mol
Exact Mass534.19
IUPAC NameN-[4-(butylsulfamoyl)phenyl]-3-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzamide
SMILESCCCCNS(=O)(=O)c1ccc(NC(=O)c2cccc(Cn3nc(C(F)(F)F)c4c3CCCC4)c2)cc1
InChIInChI=1S/C26H29F3N4O3S/c1-2-3-15-30-37(35,36)21-13-11-20(12-14-21)31-25(34)19-8-6-7-18(16-19)17-33-23-10-5-4-9-22(23)24(32-33)26(27,28)29/h6-8,11-14,16,30H,2-5,9-10,15,17H2,1H3,(H,31,34)
InChIKeyPCPFLUKBZITMMI-UHFFFAOYSA-N
XLogP5.16
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.60
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-[4-(butylsulfamoyl)phenyl]-3-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzamide?
The IUPAC name of N-[4-(butylsulfamoyl)phenyl]-3-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzamide (CID 67204854) is N-[4-(butylsulfamoyl)phenyl]-3-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzamide.
What is the SMILES notation for N-[4-(butylsulfamoyl)phenyl]-3-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzamide?
The canonical SMILES for N-[4-(butylsulfamoyl)phenyl]-3-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzamide is CCCCNS(=O)(=O)c1ccc(NC(=O)c2cccc(Cn3nc(C(F)(F)F)c4c3CCCC4)c2)cc1.
What is the InChIKey of N-[4-(butylsulfamoyl)phenyl]-3-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzamide?
The InChIKey is PCPFLUKBZITMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O3S/c1-2-3-15-30-37(35,36)21-13-11-20(12-14-21)31-25(34)19-8-6-7-18(16-19)17-33-23-10-5-4-9-22(23)24(32-33)26(27,28)29/h6-8,11-14,16,30H,2-5,9-10,15,17H2,1H3,(H,31,34).
What are the key properties of N-[4-(butylsulfamoyl)phenyl]-3-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzamide?
N-[4-(butylsulfamoyl)phenyl]-3-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzamide has a molecular weight of 534.60 g/mol, XLogP of 5.16, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(butylsulfamoyl)phenyl]-3-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzamide is sourced from PubChem (CID 67204854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).