2,3,5,6-tetramethyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide

C18H24F3N3O2S — CID 22207668

IUPAC2,3,5,6-tetramethyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide
SMILESCc1cc(C)c(C)c(S(=O)(=O)NCCCn2nc(C(F)(F)F)cc2C)c1C
InChIInChI=1S/C18H24F3N3O2S/c1-11-9-12(2)15(5)17(14(11)4)27(25,26)22-7-6-8-24-13(3)10-16(23-24)18(19,20)21/h9-10,22H,6-8H2,1-5H3
InChIKeyGRQIRHYSKQVBGQ-UHFFFAOYSA-N
MW403.47 g/mol
LogP3.81
Rot. Bonds6

About 2,3,5,6-tetramethyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide

2,3,5,6-tetramethyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide (PubChem CID 22207668) has the molecular formula C18H24F3N3O2S and a molecular weight of 403.47 g/mol. Its IUPAC name is 2,3,5,6-tetramethyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide.

Molecular Properties

Compound Name2,3,5,6-tetramethyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide
PubChem CID22207668
Molecular FormulaC18H24F3N3O2S
Molecular Weight403.47 g/mol
Exact Mass403.15
IUPAC Name2,3,5,6-tetramethyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide
SMILESCc1cc(C)c(C)c(S(=O)(=O)NCCCn2nc(C(F)(F)F)cc2C)c1C
InChIInChI=1S/C18H24F3N3O2S/c1-11-9-12(2)15(5)17(14(11)4)27(25,26)22-7-6-8-24-13(3)10-16(23-24)18(19,20)21/h9-10,22H,6-8H2,1-5H3
InChIKeyGRQIRHYSKQVBGQ-UHFFFAOYSA-N
XLogP3.81
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3,5-trimethyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]pyrazole-4-sulfonamide
CID 22207674
4-bromo-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide
CID 22207644
N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitrobenzenesulfonamide
CID 17022840
4-(2-methylpropyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide
CID 22207651
N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]butane-1-sulfonamide
CID 22207672
N-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 22207441
1-(difluoromethyl)-5-methyl-N-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyrazole-4-sulfonamide
CID 19614442
4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-amine
CID 139944590
N-hexyl-2,3,5,6-tetramethylbenzenesulfonamide
CID 19681252
ethyl 4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoate
CID 25247509
N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]cyclopentanecarboxamide
CID 35290168
4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid
CID 2437240

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetramethyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide?
The IUPAC name of 2,3,5,6-tetramethyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide (CID 22207668) is 2,3,5,6-tetramethyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide.
What is the SMILES notation for 2,3,5,6-tetramethyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide?
The canonical SMILES for 2,3,5,6-tetramethyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide is Cc1cc(C)c(C)c(S(=O)(=O)NCCCn2nc(C(F)(F)F)cc2C)c1C.
What is the InChIKey of 2,3,5,6-tetramethyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide?
The InChIKey is GRQIRHYSKQVBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3O2S/c1-11-9-12(2)15(5)17(14(11)4)27(25,26)22-7-6-8-24-13(3)10-16(23-24)18(19,20)21/h9-10,22H,6-8H2,1-5H3.
What are the key properties of 2,3,5,6-tetramethyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide?
2,3,5,6-tetramethyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide has a molecular weight of 403.47 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetramethyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide is sourced from PubChem (CID 22207668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).