N-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]benzenesulfonamide

C14H14F3N3O2S — CID 140554698

IUPACN-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]benzenesulfonamide
SMILESO=S(=O)(Nn1nc2c(c1C(F)(F)F)CCCC2)c1ccccc1
InChIInChI=1S/C14H14F3N3O2S/c15-14(16,17)13-11-8-4-5-9-12(11)18-20(13)19-23(21,22)10-6-2-1-3-7-10/h1-3,6-7,19H,4-5,8-9H2
InChIKeyJZTHWEWQOOYDQU-UHFFFAOYSA-N
MW345.35 g/mol
LogP2.71
Rot. Bonds3

About N-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]benzenesulfonamide

N-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]benzenesulfonamide (PubChem CID 140554698) has the molecular formula C14H14F3N3O2S and a molecular weight of 345.35 g/mol. Its IUPAC name is N-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]benzenesulfonamide
PubChem CID140554698
Molecular FormulaC14H14F3N3O2S
Molecular Weight345.35 g/mol
Exact Mass345.08
IUPAC NameN-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]benzenesulfonamide
SMILESO=S(=O)(Nn1nc2c(c1C(F)(F)F)CCCC2)c1ccccc1
InChIInChI=1S/C14H14F3N3O2S/c15-14(16,17)13-11-8-4-5-9-12(11)18-20(13)19-23(21,22)10-6-2-1-3-7-10/h1-3,6-7,19H,4-5,8-9H2
InChIKeyJZTHWEWQOOYDQU-UHFFFAOYSA-N
XLogP2.71
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]benzenesulfonamide?
The IUPAC name of N-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]benzenesulfonamide (CID 140554698) is N-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]benzenesulfonamide.
What is the SMILES notation for N-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]benzenesulfonamide?
The canonical SMILES for N-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]benzenesulfonamide is O=S(=O)(Nn1nc2c(c1C(F)(F)F)CCCC2)c1ccccc1.
What is the InChIKey of N-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]benzenesulfonamide?
The InChIKey is JZTHWEWQOOYDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O2S/c15-14(16,17)13-11-8-4-5-9-12(11)18-20(13)19-23(21,22)10-6-2-1-3-7-10/h1-3,6-7,19H,4-5,8-9H2.
What are the key properties of N-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]benzenesulfonamide?
N-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]benzenesulfonamide has a molecular weight of 345.35 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 140554698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).