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

C30H25F4N3O2S — CID 46831959

IUPAC4-tert-butyl-N-[4-[1-(4-fluorophenyl)indazol-5-yl]-3-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(-c3ccc4c(cnn4-c4ccc(F)cc4)c3)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C30H25F4N3O2S/c1-29(2,3)21-5-12-25(13-6-21)40(38,39)36-23-9-14-26(27(17-23)30(32,33)34)19-4-15-28-20(16-19)18-35-37(28)24-10-7-22(31)8-11-24/h4-18,36H,1-3H3
InChIKeyGXDVOEBCFUAPIE-UHFFFAOYSA-N
MW567.61 g/mol
LogP7.95
Rot. Bonds5

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

4-tert-butyl-N-[4-[1-(4-fluorophenyl)indazol-5-yl]-3-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 46831959) has the molecular formula C30H25F4N3O2S and a molecular weight of 567.61 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-[1-(4-fluorophenyl)indazol-5-yl]-3-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-[1-(4-fluorophenyl)indazol-5-yl]-3-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID46831959
Molecular FormulaC30H25F4N3O2S
Molecular Weight567.61 g/mol
Exact Mass567.16
IUPAC Name4-tert-butyl-N-[4-[1-(4-fluorophenyl)indazol-5-yl]-3-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(-c3ccc4c(cnn4-c4ccc(F)cc4)c3)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C30H25F4N3O2S/c1-29(2,3)21-5-12-25(13-6-21)40(38,39)36-23-9-14-26(27(17-23)30(32,33)34)19-4-15-28-20(16-19)18-35-37(28)24-10-7-22(31)8-11-24/h4-18,36H,1-3H3
InChIKeyGXDVOEBCFUAPIE-UHFFFAOYSA-N
XLogP7.95
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.61
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-[1-(4-fluorophenyl)indazol-5-yl]-3-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[4-[1-(4-fluorophenyl)indazol-5-yl]-3-(trifluoromethyl)phenyl]benzenesulfonamide (CID 46831959) is 4-tert-butyl-N-[4-[1-(4-fluorophenyl)indazol-5-yl]-3-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[4-[1-(4-fluorophenyl)indazol-5-yl]-3-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[4-[1-(4-fluorophenyl)indazol-5-yl]-3-(trifluoromethyl)phenyl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(-c3ccc4c(cnn4-c4ccc(F)cc4)c3)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-tert-butyl-N-[4-[1-(4-fluorophenyl)indazol-5-yl]-3-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is GXDVOEBCFUAPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F4N3O2S/c1-29(2,3)21-5-12-25(13-6-21)40(38,39)36-23-9-14-26(27(17-23)30(32,33)34)19-4-15-28-20(16-19)18-35-37(28)24-10-7-22(31)8-11-24/h4-18,36H,1-3H3.
What are the key properties of 4-tert-butyl-N-[4-[1-(4-fluorophenyl)indazol-5-yl]-3-(trifluoromethyl)phenyl]benzenesulfonamide?
4-tert-butyl-N-[4-[1-(4-fluorophenyl)indazol-5-yl]-3-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 567.61 g/mol, XLogP of 7.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-[1-(4-fluorophenyl)indazol-5-yl]-3-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 46831959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).