N-[1-(4-fluorophenyl)-3-thiophen-2-ylpyrazol-5-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide

C21H12F7N3O2S2 — CID 2742759

IUPACN-[1-(4-fluorophenyl)-3-thiophen-2-ylpyrazol-5-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2cccs2)nn1-c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H12F7N3O2S2/c22-14-3-5-15(6-4-14)31-19(11-17(29-31)18-2-1-7-34-18)30-35(32,33)16-9-12(20(23,24)25)8-13(10-16)21(26,27)28/h1-11,30H
InChIKeyBQSKQGGQDUBLNS-UHFFFAOYSA-N
MW535.47 g/mol
LogP6.58
Rot. Bonds5

About N-[1-(4-fluorophenyl)-3-thiophen-2-ylpyrazol-5-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide

N-[1-(4-fluorophenyl)-3-thiophen-2-ylpyrazol-5-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide (PubChem CID 2742759) has the molecular formula C21H12F7N3O2S2 and a molecular weight of 535.47 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)-3-thiophen-2-ylpyrazol-5-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)-3-thiophen-2-ylpyrazol-5-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide
PubChem CID2742759
Molecular FormulaC21H12F7N3O2S2
Molecular Weight535.47 g/mol
Exact Mass535.03
IUPAC NameN-[1-(4-fluorophenyl)-3-thiophen-2-ylpyrazol-5-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2cccs2)nn1-c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H12F7N3O2S2/c22-14-3-5-15(6-4-14)31-19(11-17(29-31)18-2-1-7-34-18)30-35(32,33)16-9-12(20(23,24)25)8-13(10-16)21(26,27)28/h1-11,30H
InChIKeyBQSKQGGQDUBLNS-UHFFFAOYSA-N
XLogP6.58
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.47
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)-3-thiophen-2-ylpyrazol-5-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[1-(4-fluorophenyl)-3-thiophen-2-ylpyrazol-5-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide (CID 2742759) is N-[1-(4-fluorophenyl)-3-thiophen-2-ylpyrazol-5-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)-3-thiophen-2-ylpyrazol-5-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[1-(4-fluorophenyl)-3-thiophen-2-ylpyrazol-5-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide is O=S(=O)(Nc1cc(-c2cccs2)nn1-c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[1-(4-fluorophenyl)-3-thiophen-2-ylpyrazol-5-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The InChIKey is BQSKQGGQDUBLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F7N3O2S2/c22-14-3-5-15(6-4-14)31-19(11-17(29-31)18-2-1-7-34-18)30-35(32,33)16-9-12(20(23,24)25)8-13(10-16)21(26,27)28/h1-11,30H.
What are the key properties of N-[1-(4-fluorophenyl)-3-thiophen-2-ylpyrazol-5-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
N-[1-(4-fluorophenyl)-3-thiophen-2-ylpyrazol-5-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide has a molecular weight of 535.47 g/mol, XLogP of 6.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)-3-thiophen-2-ylpyrazol-5-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 2742759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).