5-bromo-N-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(trifluoromethoxy)benzenesulfonamide

C16H12BrF3N4O3S — CID 71724736

IUPAC5-bromo-N-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESCn1cc(-c2cncc(NS(=O)(=O)c3cc(Br)ccc3OC(F)(F)F)c2)cn1
InChIInChI=1S/C16H12BrF3N4O3S/c1-24-9-11(7-22-24)10-4-13(8-21-6-10)23-28(25,26)15-5-12(17)2-3-14(15)27-16(18,19)20/h2-9,23H,1H3
InChIKeyGENRTLDVONZCPF-UHFFFAOYSA-N
MW477.26 g/mol
LogP3.94
Rot. Bonds5

About 5-bromo-N-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(trifluoromethoxy)benzenesulfonamide

5-bromo-N-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(trifluoromethoxy)benzenesulfonamide (PubChem CID 71724736) has the molecular formula C16H12BrF3N4O3S and a molecular weight of 477.26 g/mol. Its IUPAC name is 5-bromo-N-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-N-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(trifluoromethoxy)benzenesulfonamide
PubChem CID71724736
Molecular FormulaC16H12BrF3N4O3S
Molecular Weight477.26 g/mol
Exact Mass475.98
IUPAC Name5-bromo-N-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESCn1cc(-c2cncc(NS(=O)(=O)c3cc(Br)ccc3OC(F)(F)F)c2)cn1
InChIInChI=1S/C16H12BrF3N4O3S/c1-24-9-11(7-22-24)10-4-13(8-21-6-10)23-28(25,26)15-5-12(17)2-3-14(15)27-16(18,19)20/h2-9,23H,1H3
InChIKeyGENRTLDVONZCPF-UHFFFAOYSA-N
XLogP3.94
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.26
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of 5-bromo-N-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(trifluoromethoxy)benzenesulfonamide (CID 71724736) is 5-bromo-N-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for 5-bromo-N-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for 5-bromo-N-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(trifluoromethoxy)benzenesulfonamide is Cn1cc(-c2cncc(NS(=O)(=O)c3cc(Br)ccc3OC(F)(F)F)c2)cn1.
What is the InChIKey of 5-bromo-N-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is GENRTLDVONZCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF3N4O3S/c1-24-9-11(7-22-24)10-4-13(8-21-6-10)23-28(25,26)15-5-12(17)2-3-14(15)27-16(18,19)20/h2-9,23H,1H3.
What are the key properties of 5-bromo-N-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(trifluoromethoxy)benzenesulfonamide?
5-bromo-N-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 477.26 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 71724736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).