N-[3-[4-[[3-(difluoromethyl)-1,5-dimethylpyrazol-4-yl]sulfamoyl]phenyl]propyl]-2,2,2-trifluoroacetamide

C17H19F5N4O3S — CID 166342468

IUPACN-[3-[4-[[3-(difluoromethyl)-1,5-dimethylpyrazol-4-yl]sulfamoyl]phenyl]propyl]-2,2,2-trifluoroacetamide
SMILESCc1c(NS(=O)(=O)c2ccc(CCCNC(=O)C(F)(F)F)cc2)c(C(F)F)nn1C
InChIInChI=1S/C17H19F5N4O3S/c1-10-13(14(15(18)19)24-26(10)2)25-30(28,29)12-7-5-11(6-8-12)4-3-9-23-16(27)17(20,21)22/h5-8,15,25H,3-4,9H2,1-2H3,(H,23,27)
InChIKeyGFOKSASJAHIOCO-UHFFFAOYSA-N
MW454.42 g/mol
LogP3.08
Rot. Bonds8

About N-[3-[4-[[3-(difluoromethyl)-1,5-dimethylpyrazol-4-yl]sulfamoyl]phenyl]propyl]-2,2,2-trifluoroacetamide

N-[3-[4-[[3-(difluoromethyl)-1,5-dimethylpyrazol-4-yl]sulfamoyl]phenyl]propyl]-2,2,2-trifluoroacetamide (PubChem CID 166342468) has the molecular formula C17H19F5N4O3S and a molecular weight of 454.42 g/mol. Its IUPAC name is N-[3-[4-[[3-(difluoromethyl)-1,5-dimethylpyrazol-4-yl]sulfamoyl]phenyl]propyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-[4-[[3-(difluoromethyl)-1,5-dimethylpyrazol-4-yl]sulfamoyl]phenyl]propyl]-2,2,2-trifluoroacetamide
PubChem CID166342468
Molecular FormulaC17H19F5N4O3S
Molecular Weight454.42 g/mol
Exact Mass454.11
IUPAC NameN-[3-[4-[[3-(difluoromethyl)-1,5-dimethylpyrazol-4-yl]sulfamoyl]phenyl]propyl]-2,2,2-trifluoroacetamide
SMILESCc1c(NS(=O)(=O)c2ccc(CCCNC(=O)C(F)(F)F)cc2)c(C(F)F)nn1C
InChIInChI=1S/C17H19F5N4O3S/c1-10-13(14(15(18)19)24-26(10)2)25-30(28,29)12-7-5-11(6-8-12)4-3-9-23-16(27)17(20,21)22/h5-8,15,25H,3-4,9H2,1-2H3,(H,23,27)
InChIKeyGFOKSASJAHIOCO-UHFFFAOYSA-N
XLogP3.08
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.42
LogP ≤ 53.08
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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Related Compounds

4-[3-(2,2-dimethylpropanoylamino)propyl]benzenesulfonyl chloride
CID 60906391
2-chloro-N-[3-(difluoromethyl)-1,5-dimethylpyrazol-4-yl]-1,3-benzothiazole-5-sulfonamide
CID 167771493
2,2,2-trifluoro-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide
CID 110443234
N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 58561353
4-(trifluoromethoxy)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
CID 3346091
4-[4-(azepan-4-yl)butyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide
CID 129173615
2-[4-[(1,5-dimethylpyrazol-3-yl)sulfamoyl]phenyl]acetic acid
CID 91645949
4-bromo-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
CID 3716725
2-methyl-N-[3-(4-sulfamoylphenyl)propyl]propanamide
CID 60905744
N-butyl-2,2,2-trifluoroacetamide;2-(3-phenylpropylamino)acetic acid
CID 142350928
4-bromo-N-(3-butyl-1,5-dimethylpyrazol-4-yl)benzenesulfonamide
CID 58561364
methyl 2-[2-hydroxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenyl]acetate
CID 86592680

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[3-(difluoromethyl)-1,5-dimethylpyrazol-4-yl]sulfamoyl]phenyl]propyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-[4-[[3-(difluoromethyl)-1,5-dimethylpyrazol-4-yl]sulfamoyl]phenyl]propyl]-2,2,2-trifluoroacetamide (CID 166342468) is N-[3-[4-[[3-(difluoromethyl)-1,5-dimethylpyrazol-4-yl]sulfamoyl]phenyl]propyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-[4-[[3-(difluoromethyl)-1,5-dimethylpyrazol-4-yl]sulfamoyl]phenyl]propyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-[4-[[3-(difluoromethyl)-1,5-dimethylpyrazol-4-yl]sulfamoyl]phenyl]propyl]-2,2,2-trifluoroacetamide is Cc1c(NS(=O)(=O)c2ccc(CCCNC(=O)C(F)(F)F)cc2)c(C(F)F)nn1C.
What is the InChIKey of N-[3-[4-[[3-(difluoromethyl)-1,5-dimethylpyrazol-4-yl]sulfamoyl]phenyl]propyl]-2,2,2-trifluoroacetamide?
The InChIKey is GFOKSASJAHIOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F5N4O3S/c1-10-13(14(15(18)19)24-26(10)2)25-30(28,29)12-7-5-11(6-8-12)4-3-9-23-16(27)17(20,21)22/h5-8,15,25H,3-4,9H2,1-2H3,(H,23,27).
What are the key properties of N-[3-[4-[[3-(difluoromethyl)-1,5-dimethylpyrazol-4-yl]sulfamoyl]phenyl]propyl]-2,2,2-trifluoroacetamide?
N-[3-[4-[[3-(difluoromethyl)-1,5-dimethylpyrazol-4-yl]sulfamoyl]phenyl]propyl]-2,2,2-trifluoroacetamide has a molecular weight of 454.42 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[[3-(difluoromethyl)-1,5-dimethylpyrazol-4-yl]sulfamoyl]phenyl]propyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 166342468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).