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

C22H19F3N4O3S — CID 118654652

IUPAC4-[5-[3-methoxy-2-methyl-5-(2H-pyrrol-3-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCOc1cc(C2=CC=NC2)cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)c1C
InChIInChI=1S/C22H19F3N4O3S/c1-13-18(9-15(10-20(13)32-2)14-7-8-27-12-14)19-11-21(22(23,24)25)28-29(19)16-3-5-17(6-4-16)33(26,30)31/h3-11H,12H2,1-2H3,(H2,26,30,31)
InChIKeySYHLOFAKGFTMDU-UHFFFAOYSA-N
MW476.48 g/mol
LogP3.99
Rot. Bonds5

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

4-[5-[3-methoxy-2-methyl-5-(2H-pyrrol-3-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 118654652) has the molecular formula C22H19F3N4O3S and a molecular weight of 476.48 g/mol. Its IUPAC name is 4-[5-[3-methoxy-2-methyl-5-(2H-pyrrol-3-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-[3-methoxy-2-methyl-5-(2H-pyrrol-3-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID118654652
Molecular FormulaC22H19F3N4O3S
Molecular Weight476.48 g/mol
Exact Mass476.11
IUPAC Name4-[5-[3-methoxy-2-methyl-5-(2H-pyrrol-3-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCOc1cc(C2=CC=NC2)cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)c1C
InChIInChI=1S/C22H19F3N4O3S/c1-13-18(9-15(10-20(13)32-2)14-7-8-27-12-14)19-11-21(22(23,24)25)28-29(19)16-3-5-17(6-4-16)33(26,30)31/h3-11H,12H2,1-2H3,(H2,26,30,31)
InChIKeySYHLOFAKGFTMDU-UHFFFAOYSA-N
XLogP3.99
TPSA99.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-[2-methyl-5-(2H-pyrrol-3-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 118654641
4-[5-[2-[(dimethylamino)methyl]-5-(2H-pyrrol-3-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 118654646
4-[5-(4-methoxy-3-prop-1-enylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 54246153
1-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-5-(3-methoxy-4-methylphenyl)-3-(trifluoromethyl)pyrazole
CID 90721478
4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 10403773
sodium;hydride;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;hydrate
CID 173010956
4-[5-(4-hydroxy-3-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 135848006
4-[5-(3,5-difluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 22315448
4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-pyridin-4-ylpyridine
CID 139199315
4-[5-(3-fluoro-4-methoxyphenyl)-3-(1-fluoro-1-phosphanylethyl)pyrazol-1-yl]benzenesulfonamide
CID 143009192
4-[5-(2-propan-2-yl-5-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 78325069
methanesulfonamide;5-(4-methoxyphenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazole
CID 142958737

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-methoxy-2-methyl-5-(2H-pyrrol-3-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-[3-methoxy-2-methyl-5-(2H-pyrrol-3-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 118654652) is 4-[5-[3-methoxy-2-methyl-5-(2H-pyrrol-3-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-[3-methoxy-2-methyl-5-(2H-pyrrol-3-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-[3-methoxy-2-methyl-5-(2H-pyrrol-3-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is COc1cc(C2=CC=NC2)cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)c1C.
What is the InChIKey of 4-[5-[3-methoxy-2-methyl-5-(2H-pyrrol-3-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is SYHLOFAKGFTMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O3S/c1-13-18(9-15(10-20(13)32-2)14-7-8-27-12-14)19-11-21(22(23,24)25)28-29(19)16-3-5-17(6-4-16)33(26,30)31/h3-11H,12H2,1-2H3,(H2,26,30,31).
What are the key properties of 4-[5-[3-methoxy-2-methyl-5-(2H-pyrrol-3-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
4-[5-[3-methoxy-2-methyl-5-(2H-pyrrol-3-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 476.48 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-methoxy-2-methyl-5-(2H-pyrrol-3-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 118654652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).