N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide

C13H14F3N3O3S — CID 31076609

IUPACN-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESCN(Cc1cnn(C)c1)S(=O)(=O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C13H14F3N3O3S/c1-18-8-10(7-17-18)9-19(2)23(20,21)12-6-4-3-5-11(12)22-13(14,15)16/h3-8H,9H2,1-2H3
InChIKeyXRMVRUIACIYWRD-UHFFFAOYSA-N
MW349.33 g/mol
LogP2.14
Rot. Bonds5

About N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide

N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide (PubChem CID 31076609) has the molecular formula C13H14F3N3O3S and a molecular weight of 349.33 g/mol. Its IUPAC name is N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide
PubChem CID31076609
Molecular FormulaC13H14F3N3O3S
Molecular Weight349.33 g/mol
Exact Mass349.07
IUPAC NameN-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESCN(Cc1cnn(C)c1)S(=O)(=O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C13H14F3N3O3S/c1-18-8-10(7-17-18)9-19(2)23(20,21)12-6-4-3-5-11(12)22-13(14,15)16/h3-8H,9H2,1-2H3
InChIKeyXRMVRUIACIYWRD-UHFFFAOYSA-N
XLogP2.14
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide (CID 31076609) is N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide is CN(Cc1cnn(C)c1)S(=O)(=O)c1ccccc1OC(F)(F)F.
What is the InChIKey of N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is XRMVRUIACIYWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O3S/c1-18-8-10(7-17-18)9-19(2)23(20,21)12-6-4-3-5-11(12)22-13(14,15)16/h3-8H,9H2,1-2H3.
What are the key properties of N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide?
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 349.33 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 31076609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).