4-[1-(4-fluorophenyl)indazol-5-yl]-N-phenyl-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide

C29H23F4N3O2S — CID 46832235

IUPAC4-[1-(4-fluorophenyl)indazol-5-yl]-N-phenyl-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)N(c1ccccc1)S(=O)(=O)c1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIInChI=1S/C29H23F4N3O2S/c1-19(2)36(24-6-4-3-5-7-24)39(37,38)25-13-14-26(27(17-25)29(31,32)33)20-8-15-28-21(16-20)18-34-35(28)23-11-9-22(30)10-12-23/h3-19H,1-2H3
InChIKeySTMSGZQNLAWSTI-UHFFFAOYSA-N
MW553.58 g/mol
LogP7.45
Rot. Bonds6

About 4-[1-(4-fluorophenyl)indazol-5-yl]-N-phenyl-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide

4-[1-(4-fluorophenyl)indazol-5-yl]-N-phenyl-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 46832235) has the molecular formula C29H23F4N3O2S and a molecular weight of 553.58 g/mol. Its IUPAC name is 4-[1-(4-fluorophenyl)indazol-5-yl]-N-phenyl-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[1-(4-fluorophenyl)indazol-5-yl]-N-phenyl-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide
PubChem CID46832235
Molecular FormulaC29H23F4N3O2S
Molecular Weight553.58 g/mol
Exact Mass553.14
IUPAC Name4-[1-(4-fluorophenyl)indazol-5-yl]-N-phenyl-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)N(c1ccccc1)S(=O)(=O)c1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIInChI=1S/C29H23F4N3O2S/c1-19(2)36(24-6-4-3-5-7-24)39(37,38)25-13-14-26(27(17-25)29(31,32)33)20-8-15-28-21(16-20)18-34-35(28)23-11-9-22(30)10-12-23/h3-19H,1-2H3
InChIKeySTMSGZQNLAWSTI-UHFFFAOYSA-N
XLogP7.45
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.58
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2s)-1-[[1-(4-Fluorophenyl)indazol-4-Yl]amino]propan-2-Yl]-2,4,6-Trimethyl-Benzenesulfonamide
CID 16666386
N-[4-[1-(4-Fluorophenyl)-1H-indazol-5-yl-3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 24882669
N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]methanesulfonamide
CID 24936311
N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]ethanesulfonamide
CID 24936314
2,2,2-trifluoro-N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]ethanesulfonamide
CID 24936449
2,2,2-trifluoro-N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-phenylpropyl]ethanesulfonamide
CID 73349253
N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-phenylpropyl]methanesulfonamide
CID 73352322
N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-phenylpropyl]ethanesulfonamide
CID 73355320
2,4,6-trimethyl-N-[(2S)-1-[[1-(4-methylphenyl)indazol-4-yl]amino]propan-2-yl]benzenesulfonamide
CID 16665286
N-[(2S)-1-[[1-(4-fluorophenyl)indazol-4-yl]amino]-3-methylbutan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 16665533
N-[(2S)-4-[1-(4-fluorophenyl)indazol-4-yl]butan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 16665608
1-(4-Fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 44454535

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-fluorophenyl)indazol-5-yl]-N-phenyl-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-[1-(4-fluorophenyl)indazol-5-yl]-N-phenyl-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide (CID 46832235) is 4-[1-(4-fluorophenyl)indazol-5-yl]-N-phenyl-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-[1-(4-fluorophenyl)indazol-5-yl]-N-phenyl-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-[1-(4-fluorophenyl)indazol-5-yl]-N-phenyl-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide is CC(C)N(c1ccccc1)S(=O)(=O)c1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[1-(4-fluorophenyl)indazol-5-yl]-N-phenyl-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is STMSGZQNLAWSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F4N3O2S/c1-19(2)36(24-6-4-3-5-7-24)39(37,38)25-13-14-26(27(17-25)29(31,32)33)20-8-15-28-21(16-20)18-34-35(28)23-11-9-22(30)10-12-23/h3-19H,1-2H3.
What are the key properties of 4-[1-(4-fluorophenyl)indazol-5-yl]-N-phenyl-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide?
4-[1-(4-fluorophenyl)indazol-5-yl]-N-phenyl-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 553.58 g/mol, XLogP of 7.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-fluorophenyl)indazol-5-yl]-N-phenyl-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 46832235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).