4-[3-(trifluoromethyl)-4,5-dihydrobenzo[g]indazol-1-yl]benzenesulfonamide

C18H14F3N3O2S — CID 15293126

IUPAC4-[3-(trifluoromethyl)-4,5-dihydrobenzo[g]indazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c3c2-c2ccccc2CC3)cc1
InChIInChI=1S/C18H14F3N3O2S/c19-18(20,21)17-15-10-5-11-3-1-2-4-14(11)16(15)24(23-17)12-6-8-13(9-7-12)27(22,25)26/h1-4,6-9H,5,10H2,(H2,22,25,26)
InChIKeyLTAXFLQWGJQFJX-UHFFFAOYSA-N
MW393.39 g/mol
LogP3.30
Rot. Bonds2

About 4-[3-(trifluoromethyl)-4,5-dihydrobenzo[g]indazol-1-yl]benzenesulfonamide

4-[3-(trifluoromethyl)-4,5-dihydrobenzo[g]indazol-1-yl]benzenesulfonamide (PubChem CID 15293126) has the molecular formula C18H14F3N3O2S and a molecular weight of 393.39 g/mol. Its IUPAC name is 4-[3-(trifluoromethyl)-4,5-dihydrobenzo[g]indazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(trifluoromethyl)-4,5-dihydrobenzo[g]indazol-1-yl]benzenesulfonamide
PubChem CID15293126
Molecular FormulaC18H14F3N3O2S
Molecular Weight393.39 g/mol
Exact Mass393.08
IUPAC Name4-[3-(trifluoromethyl)-4,5-dihydrobenzo[g]indazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c3c2-c2ccccc2CC3)cc1
InChIInChI=1S/C18H14F3N3O2S/c19-18(20,21)17-15-10-5-11-3-1-2-4-14(11)16(15)24(23-17)12-6-8-13(9-7-12)27(22,25)26/h1-4,6-9H,5,10H2,(H2,22,25,26)
InChIKeyLTAXFLQWGJQFJX-UHFFFAOYSA-N
XLogP3.30
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethyl)-4,5-dihydrobenzo[g]indazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[3-(trifluoromethyl)-4,5-dihydrobenzo[g]indazol-1-yl]benzenesulfonamide (CID 15293126) is 4-[3-(trifluoromethyl)-4,5-dihydrobenzo[g]indazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-(trifluoromethyl)-4,5-dihydrobenzo[g]indazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-(trifluoromethyl)-4,5-dihydrobenzo[g]indazol-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c3c2-c2ccccc2CC3)cc1.
What is the InChIKey of 4-[3-(trifluoromethyl)-4,5-dihydrobenzo[g]indazol-1-yl]benzenesulfonamide?
The InChIKey is LTAXFLQWGJQFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O2S/c19-18(20,21)17-15-10-5-11-3-1-2-4-14(11)16(15)24(23-17)12-6-8-13(9-7-12)27(22,25)26/h1-4,6-9H,5,10H2,(H2,22,25,26).
What are the key properties of 4-[3-(trifluoromethyl)-4,5-dihydrobenzo[g]indazol-1-yl]benzenesulfonamide?
4-[3-(trifluoromethyl)-4,5-dihydrobenzo[g]indazol-1-yl]benzenesulfonamide has a molecular weight of 393.39 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethyl)-4,5-dihydrobenzo[g]indazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 15293126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).