N-(1H-pyrazol-4-ylmethyl)-4-(trifluoromethoxy)benzenesulfonamide

C11H10F3N3O3S — CID 61003634

IUPACN-(1H-pyrazol-4-ylmethyl)-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NCc1cn[nH]c1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C11H10F3N3O3S/c12-11(13,14)20-9-1-3-10(4-2-9)21(18,19)17-7-8-5-15-16-6-8/h1-6,17H,7H2,(H,15,16)
InChIKeyNELMTJRFCXAPBM-UHFFFAOYSA-N
MW321.28 g/mol
LogP1.79
Rot. Bonds5

About N-(1H-pyrazol-4-ylmethyl)-4-(trifluoromethoxy)benzenesulfonamide

N-(1H-pyrazol-4-ylmethyl)-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 61003634) has the molecular formula C11H10F3N3O3S and a molecular weight of 321.28 g/mol. Its IUPAC name is N-(1H-pyrazol-4-ylmethyl)-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-(1H-pyrazol-4-ylmethyl)-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID61003634
Molecular FormulaC11H10F3N3O3S
Molecular Weight321.28 g/mol
Exact Mass321.04
IUPAC NameN-(1H-pyrazol-4-ylmethyl)-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NCc1cn[nH]c1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C11H10F3N3O3S/c12-11(13,14)20-9-1-3-10(4-2-9)21(18,19)17-7-8-5-15-16-6-8/h1-6,17H,7H2,(H,15,16)
InChIKeyNELMTJRFCXAPBM-UHFFFAOYSA-N
XLogP1.79
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.28
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1H-pyrazol-4-ylmethyl)-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-(1H-pyrazol-4-ylmethyl)-4-(trifluoromethoxy)benzenesulfonamide (CID 61003634) is N-(1H-pyrazol-4-ylmethyl)-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-(1H-pyrazol-4-ylmethyl)-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-(1H-pyrazol-4-ylmethyl)-4-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(NCc1cn[nH]c1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-(1H-pyrazol-4-ylmethyl)-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is NELMTJRFCXAPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O3S/c12-11(13,14)20-9-1-3-10(4-2-9)21(18,19)17-7-8-5-15-16-6-8/h1-6,17H,7H2,(H,15,16).
What are the key properties of N-(1H-pyrazol-4-ylmethyl)-4-(trifluoromethoxy)benzenesulfonamide?
N-(1H-pyrazol-4-ylmethyl)-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 321.28 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-pyrazol-4-ylmethyl)-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 61003634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).