N-[4-[1-(4-fluorophenyl)indazol-5-yl]-3-(trifluoromethyl)phenyl]methanesulfonamide

C21H15F4N3O2S — CID 46831701

IUPACN-[4-[1-(4-fluorophenyl)indazol-5-yl]-3-(trifluoromethyl)phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIInChI=1S/C21H15F4N3O2S/c1-31(29,30)27-16-5-8-18(19(11-16)21(23,24)25)13-2-9-20-14(10-13)12-26-28(20)17-6-3-15(22)4-7-17/h2-12,27H,1H3
InChIKeyOEDPCKPVEWFJPZ-UHFFFAOYSA-N
MW449.43 g/mol
LogP5.22
Rot. Bonds4

About N-[4-[1-(4-fluorophenyl)indazol-5-yl]-3-(trifluoromethyl)phenyl]methanesulfonamide

N-[4-[1-(4-fluorophenyl)indazol-5-yl]-3-(trifluoromethyl)phenyl]methanesulfonamide (PubChem CID 46831701) has the molecular formula C21H15F4N3O2S and a molecular weight of 449.43 g/mol. Its IUPAC name is N-[4-[1-(4-fluorophenyl)indazol-5-yl]-3-(trifluoromethyl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[1-(4-fluorophenyl)indazol-5-yl]-3-(trifluoromethyl)phenyl]methanesulfonamide
PubChem CID46831701
Molecular FormulaC21H15F4N3O2S
Molecular Weight449.43 g/mol
Exact Mass449.08
IUPAC NameN-[4-[1-(4-fluorophenyl)indazol-5-yl]-3-(trifluoromethyl)phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIInChI=1S/C21H15F4N3O2S/c1-31(29,30)27-16-5-8-18(19(11-16)21(23,24)25)13-2-9-20-14(10-13)12-26-28(20)17-6-3-15(22)4-7-17/h2-12,27H,1H3
InChIKeyOEDPCKPVEWFJPZ-UHFFFAOYSA-N
XLogP5.22
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.43
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(4-fluorophenyl)indazol-5-yl]-3-(trifluoromethyl)phenyl]methanesulfonamide?
The IUPAC name of N-[4-[1-(4-fluorophenyl)indazol-5-yl]-3-(trifluoromethyl)phenyl]methanesulfonamide (CID 46831701) is N-[4-[1-(4-fluorophenyl)indazol-5-yl]-3-(trifluoromethyl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[1-(4-fluorophenyl)indazol-5-yl]-3-(trifluoromethyl)phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[1-(4-fluorophenyl)indazol-5-yl]-3-(trifluoromethyl)phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-[1-(4-fluorophenyl)indazol-5-yl]-3-(trifluoromethyl)phenyl]methanesulfonamide?
The InChIKey is OEDPCKPVEWFJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N3O2S/c1-31(29,30)27-16-5-8-18(19(11-16)21(23,24)25)13-2-9-20-14(10-13)12-26-28(20)17-6-3-15(22)4-7-17/h2-12,27H,1H3.
What are the key properties of N-[4-[1-(4-fluorophenyl)indazol-5-yl]-3-(trifluoromethyl)phenyl]methanesulfonamide?
N-[4-[1-(4-fluorophenyl)indazol-5-yl]-3-(trifluoromethyl)phenyl]methanesulfonamide has a molecular weight of 449.43 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(4-fluorophenyl)indazol-5-yl]-3-(trifluoromethyl)phenyl]methanesulfonamide is sourced from PubChem (CID 46831701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).