4-[5-[3-fluoro-4-(methylamino)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

C17H14F4N4O2S — CID 22315604

IUPAC4-[5-[3-fluoro-4-(methylamino)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCNc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F
InChIInChI=1S/C17H14F4N4O2S/c1-23-14-7-2-10(8-13(14)18)15-9-16(17(19,20)21)24-25(15)11-3-5-12(6-4-11)28(22,26)27/h2-9,23H,1H3,(H2,22,26,27)
InChIKeyXVMZMCUGYGROHM-UHFFFAOYSA-N
MW414.38 g/mol
LogP3.39
Rot. Bonds4

About 4-[5-[3-fluoro-4-(methylamino)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

4-[5-[3-fluoro-4-(methylamino)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 22315604) has the molecular formula C17H14F4N4O2S and a molecular weight of 414.38 g/mol. Its IUPAC name is 4-[5-[3-fluoro-4-(methylamino)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-[3-fluoro-4-(methylamino)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID22315604
Molecular FormulaC17H14F4N4O2S
Molecular Weight414.38 g/mol
Exact Mass414.08
IUPAC Name4-[5-[3-fluoro-4-(methylamino)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCNc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F
InChIInChI=1S/C17H14F4N4O2S/c1-23-14-7-2-10(8-13(14)18)15-9-16(17(19,20)21)24-25(15)11-3-5-12(6-4-11)28(22,26)27/h2-9,23H,1H3,(H2,22,26,27)
InChIKeyXVMZMCUGYGROHM-UHFFFAOYSA-N
XLogP3.39
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-fluoro-4-(methylamino)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-[3-fluoro-4-(methylamino)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 22315604) is 4-[5-[3-fluoro-4-(methylamino)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-[3-fluoro-4-(methylamino)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-[3-fluoro-4-(methylamino)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is CNc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F.
What is the InChIKey of 4-[5-[3-fluoro-4-(methylamino)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is XVMZMCUGYGROHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F4N4O2S/c1-23-14-7-2-10(8-13(14)18)15-9-16(17(19,20)21)24-25(15)11-3-5-12(6-4-11)28(22,26)27/h2-9,23H,1H3,(H2,22,26,27).
What are the key properties of 4-[5-[3-fluoro-4-(methylamino)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
4-[5-[3-fluoro-4-(methylamino)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 414.38 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-fluoro-4-(methylamino)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 22315604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).