4-[5-[2-methyl-5-(2H-pyrrol-3-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

C21H17F3N4O2S — CID 118654641

IUPAC4-[5-[2-methyl-5-(2H-pyrrol-3-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCc1ccc(C2=CC=NC2)cc1-c1cc(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H17F3N4O2S/c1-13-2-3-14(15-8-9-26-12-15)10-18(13)19-11-20(21(22,23)24)27-28(19)16-4-6-17(7-5-16)31(25,29)30/h2-11H,12H2,1H3,(H2,25,29,30)
InChIKeyZAWFRCWGYFDDLK-UHFFFAOYSA-N
MW446.45 g/mol
LogP3.98
Rot. Bonds4

About 4-[5-[2-methyl-5-(2H-pyrrol-3-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

4-[5-[2-methyl-5-(2H-pyrrol-3-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 118654641) has the molecular formula C21H17F3N4O2S and a molecular weight of 446.45 g/mol. Its IUPAC name is 4-[5-[2-methyl-5-(2H-pyrrol-3-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-[2-methyl-5-(2H-pyrrol-3-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID118654641
Molecular FormulaC21H17F3N4O2S
Molecular Weight446.45 g/mol
Exact Mass446.10
IUPAC Name4-[5-[2-methyl-5-(2H-pyrrol-3-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCc1ccc(C2=CC=NC2)cc1-c1cc(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H17F3N4O2S/c1-13-2-3-14(15-8-9-26-12-15)10-18(13)19-11-20(21(22,23)24)27-28(19)16-4-6-17(7-5-16)31(25,29)30/h2-11H,12H2,1H3,(H2,25,29,30)
InChIKeyZAWFRCWGYFDDLK-UHFFFAOYSA-N
XLogP3.98
TPSA90.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-methyl-5-(2H-pyrrol-3-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-[2-methyl-5-(2H-pyrrol-3-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 118654641) is 4-[5-[2-methyl-5-(2H-pyrrol-3-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-[2-methyl-5-(2H-pyrrol-3-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-[2-methyl-5-(2H-pyrrol-3-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is Cc1ccc(C2=CC=NC2)cc1-c1cc(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[5-[2-methyl-5-(2H-pyrrol-3-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is ZAWFRCWGYFDDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O2S/c1-13-2-3-14(15-8-9-26-12-15)10-18(13)19-11-20(21(22,23)24)27-28(19)16-4-6-17(7-5-16)31(25,29)30/h2-11H,12H2,1H3,(H2,25,29,30).
What are the key properties of 4-[5-[2-methyl-5-(2H-pyrrol-3-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
4-[5-[2-methyl-5-(2H-pyrrol-3-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 446.45 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-methyl-5-(2H-pyrrol-3-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 118654641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).