2-methyl-4-nitro-N-[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzenesulfonamide

C15H17F3N4O4S — CID 75424650

IUPAC2-methyl-4-nitro-N-[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzenesulfonamide
SMILESCc1cc([N+](=O)[O-])ccc1S(=O)(=O)NC(c1c(C)nn(C)c1C)C(F)(F)F
InChIInChI=1S/C15H17F3N4O4S/c1-8-7-11(22(23)24)5-6-12(8)27(25,26)20-14(15(16,17)18)13-9(2)19-21(4)10(13)3/h5-7,14,20H,1-4H3
InChIKeyRAKCUBOVBDCEGH-UHFFFAOYSA-N
MW406.39 g/mol
LogP2.84
Rot. Bonds5

About 2-methyl-4-nitro-N-[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzenesulfonamide

2-methyl-4-nitro-N-[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzenesulfonamide (PubChem CID 75424650) has the molecular formula C15H17F3N4O4S and a molecular weight of 406.39 g/mol. Its IUPAC name is 2-methyl-4-nitro-N-[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-4-nitro-N-[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzenesulfonamide
PubChem CID75424650
Molecular FormulaC15H17F3N4O4S
Molecular Weight406.39 g/mol
Exact Mass406.09
IUPAC Name2-methyl-4-nitro-N-[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzenesulfonamide
SMILESCc1cc([N+](=O)[O-])ccc1S(=O)(=O)NC(c1c(C)nn(C)c1C)C(F)(F)F
InChIInChI=1S/C15H17F3N4O4S/c1-8-7-11(22(23)24)5-6-12(8)27(25,26)20-14(15(16,17)18)13-9(2)19-21(4)10(13)3/h5-7,14,20H,1-4H3
InChIKeyRAKCUBOVBDCEGH-UHFFFAOYSA-N
XLogP2.84
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-nitro-N-[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzenesulfonamide?
The IUPAC name of 2-methyl-4-nitro-N-[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzenesulfonamide (CID 75424650) is 2-methyl-4-nitro-N-[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 2-methyl-4-nitro-N-[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 2-methyl-4-nitro-N-[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzenesulfonamide is Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)NC(c1c(C)nn(C)c1C)C(F)(F)F.
What is the InChIKey of 2-methyl-4-nitro-N-[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzenesulfonamide?
The InChIKey is RAKCUBOVBDCEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4O4S/c1-8-7-11(22(23)24)5-6-12(8)27(25,26)20-14(15(16,17)18)13-9(2)19-21(4)10(13)3/h5-7,14,20H,1-4H3.
What are the key properties of 2-methyl-4-nitro-N-[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzenesulfonamide?
2-methyl-4-nitro-N-[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzenesulfonamide has a molecular weight of 406.39 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-nitro-N-[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 75424650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).