2-methyl-N-[4-(propan-2-ylsulfamoyl)phenyl]-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanamide

C22H29F3N4O3S — CID 58267358

IUPAC2-methyl-N-[4-(propan-2-ylsulfamoyl)phenyl]-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanamide
SMILESCC(C)NS(=O)(=O)c1ccc(NC(=O)C(C)CCn2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C22H29F3N4O3S/c1-14(2)28-33(31,32)17-10-8-16(9-11-17)26-21(30)15(3)12-13-29-19-7-5-4-6-18(19)20(27-29)22(23,24)25/h8-11,14-15,28H,4-7,12-13H2,1-3H3,(H,26,30)
InChIKeyWFJSOFKVEGJVRT-UHFFFAOYSA-N
MW486.56 g/mol
LogP4.13
Rot. Bonds8

About 2-methyl-N-[4-(propan-2-ylsulfamoyl)phenyl]-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanamide

2-methyl-N-[4-(propan-2-ylsulfamoyl)phenyl]-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanamide (PubChem CID 58267358) has the molecular formula C22H29F3N4O3S and a molecular weight of 486.56 g/mol. Its IUPAC name is 2-methyl-N-[4-(propan-2-ylsulfamoyl)phenyl]-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanamide.

Molecular Properties

Compound Name2-methyl-N-[4-(propan-2-ylsulfamoyl)phenyl]-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanamide
PubChem CID58267358
Molecular FormulaC22H29F3N4O3S
Molecular Weight486.56 g/mol
Exact Mass486.19
IUPAC Name2-methyl-N-[4-(propan-2-ylsulfamoyl)phenyl]-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanamide
SMILESCC(C)NS(=O)(=O)c1ccc(NC(=O)C(C)CCn2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C22H29F3N4O3S/c1-14(2)28-33(31,32)17-10-8-16(9-11-17)26-21(30)15(3)12-13-29-19-7-5-4-6-18(19)20(27-29)22(23,24)25/h8-11,14-15,28H,4-7,12-13H2,1-3H3,(H,26,30)
InChIKeyWFJSOFKVEGJVRT-UHFFFAOYSA-N
XLogP4.13
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.56
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 3244508
N-(1-phenylethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-(propan-2-ylsulfamoyl)phenyl]-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanamide?
The IUPAC name of 2-methyl-N-[4-(propan-2-ylsulfamoyl)phenyl]-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanamide (CID 58267358) is 2-methyl-N-[4-(propan-2-ylsulfamoyl)phenyl]-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanamide.
What is the SMILES notation for 2-methyl-N-[4-(propan-2-ylsulfamoyl)phenyl]-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanamide?
The canonical SMILES for 2-methyl-N-[4-(propan-2-ylsulfamoyl)phenyl]-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanamide is CC(C)NS(=O)(=O)c1ccc(NC(=O)C(C)CCn2nc(C(F)(F)F)c3c2CCCC3)cc1.
What is the InChIKey of 2-methyl-N-[4-(propan-2-ylsulfamoyl)phenyl]-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanamide?
The InChIKey is WFJSOFKVEGJVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N4O3S/c1-14(2)28-33(31,32)17-10-8-16(9-11-17)26-21(30)15(3)12-13-29-19-7-5-4-6-18(19)20(27-29)22(23,24)25/h8-11,14-15,28H,4-7,12-13H2,1-3H3,(H,26,30).
What are the key properties of 2-methyl-N-[4-(propan-2-ylsulfamoyl)phenyl]-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanamide?
2-methyl-N-[4-(propan-2-ylsulfamoyl)phenyl]-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanamide has a molecular weight of 486.56 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-(propan-2-ylsulfamoyl)phenyl]-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanamide is sourced from PubChem (CID 58267358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).