N-[3,5-bis(trifluoromethyl)phenyl]-3-(6-fluoro-1H-indazol-3-yl)benzenesulfonamide

C21H12F7N3O2S — CID 164608803

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-3-(6-fluoro-1H-indazol-3-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccc(-c2n[nH]c3cc(F)ccc23)c1
InChIInChI=1S/C21H12F7N3O2S/c22-14-4-5-17-18(10-14)29-30-19(17)11-2-1-3-16(6-11)34(32,33)31-15-8-12(20(23,24)25)7-13(9-15)21(26,27)28/h1-10,31H,(H,29,30)
InChIKeyHGUQVLFWGIIMTO-UHFFFAOYSA-N
MW503.40 g/mol
LogP6.21
Rot. Bonds4

About N-[3,5-bis(trifluoromethyl)phenyl]-3-(6-fluoro-1H-indazol-3-yl)benzenesulfonamide

N-[3,5-bis(trifluoromethyl)phenyl]-3-(6-fluoro-1H-indazol-3-yl)benzenesulfonamide (PubChem CID 164608803) has the molecular formula C21H12F7N3O2S and a molecular weight of 503.40 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-3-(6-fluoro-1H-indazol-3-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-3-(6-fluoro-1H-indazol-3-yl)benzenesulfonamide
PubChem CID164608803
Molecular FormulaC21H12F7N3O2S
Molecular Weight503.40 g/mol
Exact Mass503.05
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-3-(6-fluoro-1H-indazol-3-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccc(-c2n[nH]c3cc(F)ccc23)c1
InChIInChI=1S/C21H12F7N3O2S/c22-14-4-5-17-18(10-14)29-30-19(17)11-2-1-3-16(6-11)34(32,33)31-15-8-12(20(23,24)25)7-13(9-15)21(26,27)28/h1-10,31H,(H,29,30)
InChIKeyHGUQVLFWGIIMTO-UHFFFAOYSA-N
XLogP6.21
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.40
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-3-(6-fluoro-1H-indazol-3-yl)benzenesulfonamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-3-(6-fluoro-1H-indazol-3-yl)benzenesulfonamide (CID 164608803) is N-[3,5-bis(trifluoromethyl)phenyl]-3-(6-fluoro-1H-indazol-3-yl)benzenesulfonamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-3-(6-fluoro-1H-indazol-3-yl)benzenesulfonamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-3-(6-fluoro-1H-indazol-3-yl)benzenesulfonamide is O=S(=O)(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccc(-c2n[nH]c3cc(F)ccc23)c1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-3-(6-fluoro-1H-indazol-3-yl)benzenesulfonamide?
The InChIKey is HGUQVLFWGIIMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F7N3O2S/c22-14-4-5-17-18(10-14)29-30-19(17)11-2-1-3-16(6-11)34(32,33)31-15-8-12(20(23,24)25)7-13(9-15)21(26,27)28/h1-10,31H,(H,29,30).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-3-(6-fluoro-1H-indazol-3-yl)benzenesulfonamide?
N-[3,5-bis(trifluoromethyl)phenyl]-3-(6-fluoro-1H-indazol-3-yl)benzenesulfonamide has a molecular weight of 503.40 g/mol, XLogP of 6.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-3-(6-fluoro-1H-indazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 164608803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).