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

C19H19F3N2O4S — CID 178047821

IUPACN-tert-butyl-4-[3-hydroxy-2-oxo-5-(trifluoromethyl)-1H-indol-3-yl]benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(C2(O)C(=O)Nc3ccc(C(F)(F)F)cc32)cc1
InChIInChI=1S/C19H19F3N2O4S/c1-17(2,3)24-29(27,28)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)
InChIKeyXEDYVNZJUYDLKN-UHFFFAOYSA-N
MW428.43 g/mol
LogP2.97
Rot. Bonds3

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

N-tert-butyl-4-[3-hydroxy-2-oxo-5-(trifluoromethyl)-1H-indol-3-yl]benzenesulfonamide (PubChem CID 178047821) has the molecular formula C19H19F3N2O4S and a molecular weight of 428.43 g/mol. Its IUPAC name is N-tert-butyl-4-[3-hydroxy-2-oxo-5-(trifluoromethyl)-1H-indol-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-4-[3-hydroxy-2-oxo-5-(trifluoromethyl)-1H-indol-3-yl]benzenesulfonamide
PubChem CID178047821
Molecular FormulaC19H19F3N2O4S
Molecular Weight428.43 g/mol
Exact Mass428.10
IUPAC NameN-tert-butyl-4-[3-hydroxy-2-oxo-5-(trifluoromethyl)-1H-indol-3-yl]benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(C2(O)C(=O)Nc3ccc(C(F)(F)F)cc32)cc1
InChIInChI=1S/C19H19F3N2O4S/c1-17(2,3)24-29(27,28)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)
InChIKeyXEDYVNZJUYDLKN-UHFFFAOYSA-N
XLogP2.97
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[3-hydroxy-2-oxo-5-(trifluoromethyl)-1H-indol-3-yl]benzenesulfonamide?
The IUPAC name of N-tert-butyl-4-[3-hydroxy-2-oxo-5-(trifluoromethyl)-1H-indol-3-yl]benzenesulfonamide (CID 178047821) is N-tert-butyl-4-[3-hydroxy-2-oxo-5-(trifluoromethyl)-1H-indol-3-yl]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-4-[3-hydroxy-2-oxo-5-(trifluoromethyl)-1H-indol-3-yl]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-4-[3-hydroxy-2-oxo-5-(trifluoromethyl)-1H-indol-3-yl]benzenesulfonamide is CC(C)(C)NS(=O)(=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]benzenesulfonamide?
The InChIKey is XEDYVNZJUYDLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O4S/c1-17(2,3)24-29(27,28)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]benzenesulfonamide?
N-tert-butyl-4-[3-hydroxy-2-oxo-5-(trifluoromethyl)-1H-indol-3-yl]benzenesulfonamide has a molecular weight of 428.43 g/mol, XLogP of 2.97, 3 rotatable bonds, 3 hydrogen bond donors, and 4 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]benzenesulfonamide is sourced from PubChem (CID 178047821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).