N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]propane-2-sulfonamide

C18H22F3N3O2S — CID 24826368

IUPACN-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NCc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C18H22F3N3O2S/c1-12(2)27(25,26)22-11-13-7-9-14(10-8-13)24-16-6-4-3-5-15(16)17(23-24)18(19,20)21/h7-10,12,22H,3-6,11H2,1-2H3
InChIKeyDHBTXPTVUZYWIA-UHFFFAOYSA-N
MW401.45 g/mol
LogP3.60
Rot. Bonds5

About N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]propane-2-sulfonamide

N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]propane-2-sulfonamide (PubChem CID 24826368) has the molecular formula C18H22F3N3O2S and a molecular weight of 401.45 g/mol. Its IUPAC name is N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]propane-2-sulfonamide
PubChem CID24826368
Molecular FormulaC18H22F3N3O2S
Molecular Weight401.45 g/mol
Exact Mass401.14
IUPAC NameN-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NCc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C18H22F3N3O2S/c1-12(2)27(25,26)22-11-13-7-9-14(10-8-13)24-16-6-4-3-5-15(16)17(23-24)18(19,20)21/h7-10,12,22H,3-6,11H2,1-2H3
InChIKeyDHBTXPTVUZYWIA-UHFFFAOYSA-N
XLogP3.60
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]propane-2-sulfonamide?
The IUPAC name of N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]propane-2-sulfonamide (CID 24826368) is N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]propane-2-sulfonamide.
What is the SMILES notation for N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]propane-2-sulfonamide?
The canonical SMILES for N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]propane-2-sulfonamide is CC(C)S(=O)(=O)NCc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1.
What is the InChIKey of N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]propane-2-sulfonamide?
The InChIKey is DHBTXPTVUZYWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O2S/c1-12(2)27(25,26)22-11-13-7-9-14(10-8-13)24-16-6-4-3-5-15(16)17(23-24)18(19,20)21/h7-10,12,22H,3-6,11H2,1-2H3.
What are the key properties of N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]propane-2-sulfonamide?
N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]propane-2-sulfonamide has a molecular weight of 401.45 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]propane-2-sulfonamide is sourced from PubChem (CID 24826368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).