N-tert-butyl-4-[3-hydroxy-2-oxo-5-(trifluoromethyl)-1H-indol-3-yl]benzenesulfinamide

C19H19F3N2O3S — CID 178047824

IUPACN-tert-butyl-4-[3-hydroxy-2-oxo-5-(trifluoromethyl)-1H-indol-3-yl]benzenesulfinamide
SMILESCC(C)(C)NS(=O)c1ccc(C2(O)C(=O)Nc3ccc(C(F)(F)F)cc32)cc1
InChIInChI=1S/C19H19F3N2O3S/c1-17(2,3)24-28(27)13-7-4-11(5-8-13)18(26)14-10-12(19(20,21)22)6-9-15(14)23-16(18)25/h4-10,24,26H,1-3H3,(H,23,25)
InChIKeyPUVKYUXGMCFQSA-UHFFFAOYSA-N
MW412.43 g/mol
LogP3.30
Rot. Bonds3

About N-tert-butyl-4-[3-hydroxy-2-oxo-5-(trifluoromethyl)-1H-indol-3-yl]benzenesulfinamide

N-tert-butyl-4-[3-hydroxy-2-oxo-5-(trifluoromethyl)-1H-indol-3-yl]benzenesulfinamide (PubChem CID 178047824) has the molecular formula C19H19F3N2O3S and a molecular weight of 412.43 g/mol. Its IUPAC name is N-tert-butyl-4-[3-hydroxy-2-oxo-5-(trifluoromethyl)-1H-indol-3-yl]benzenesulfinamide.

Molecular Properties

Compound NameN-tert-butyl-4-[3-hydroxy-2-oxo-5-(trifluoromethyl)-1H-indol-3-yl]benzenesulfinamide
PubChem CID178047824
Molecular FormulaC19H19F3N2O3S
Molecular Weight412.43 g/mol
Exact Mass412.11
IUPAC NameN-tert-butyl-4-[3-hydroxy-2-oxo-5-(trifluoromethyl)-1H-indol-3-yl]benzenesulfinamide
SMILESCC(C)(C)NS(=O)c1ccc(C2(O)C(=O)Nc3ccc(C(F)(F)F)cc32)cc1
InChIInChI=1S/C19H19F3N2O3S/c1-17(2,3)24-28(27)13-7-4-11(5-8-13)18(26)14-10-12(19(20,21)22)6-9-15(14)23-16(18)25/h4-10,24,26H,1-3H3,(H,23,25)
InChIKeyPUVKYUXGMCFQSA-UHFFFAOYSA-N
XLogP3.30
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-tert-butyl-4-[3-hydroxy-2-oxo-5-(trifluoromethyl)-1H-indol-3-yl]benzenesulfinamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[3-hydroxy-2-oxo-5-(trifluoromethyl)-1H-indol-3-yl]benzenesulfinamide?
The IUPAC name of N-tert-butyl-4-[3-hydroxy-2-oxo-5-(trifluoromethyl)-1H-indol-3-yl]benzenesulfinamide (CID 178047824) is N-tert-butyl-4-[3-hydroxy-2-oxo-5-(trifluoromethyl)-1H-indol-3-yl]benzenesulfinamide.
What is the SMILES notation for N-tert-butyl-4-[3-hydroxy-2-oxo-5-(trifluoromethyl)-1H-indol-3-yl]benzenesulfinamide?
The canonical SMILES for N-tert-butyl-4-[3-hydroxy-2-oxo-5-(trifluoromethyl)-1H-indol-3-yl]benzenesulfinamide is CC(C)(C)NS(=O)c1ccc(C2(O)C(=O)Nc3ccc(C(F)(F)F)cc32)cc1.
What is the InChIKey of N-tert-butyl-4-[3-hydroxy-2-oxo-5-(trifluoromethyl)-1H-indol-3-yl]benzenesulfinamide?
The InChIKey is PUVKYUXGMCFQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O3S/c1-17(2,3)24-28(27)13-7-4-11(5-8-13)18(26)14-10-12(19(20,21)22)6-9-15(14)23-16(18)25/h4-10,24,26H,1-3H3,(H,23,25).
What are the key properties of N-tert-butyl-4-[3-hydroxy-2-oxo-5-(trifluoromethyl)-1H-indol-3-yl]benzenesulfinamide?
N-tert-butyl-4-[3-hydroxy-2-oxo-5-(trifluoromethyl)-1H-indol-3-yl]benzenesulfinamide has a molecular weight of 412.43 g/mol, XLogP of 3.30, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[3-hydroxy-2-oxo-5-(trifluoromethyl)-1H-indol-3-yl]benzenesulfinamide is sourced from PubChem (CID 178047824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).