N-[3-[3-(cyanomethyl)-5-methoxyindol-1-yl]-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide

C23H24F3N3O3S — CID 57474030

IUPACN-[3-[3-(cyanomethyl)-5-methoxyindol-1-yl]-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCOc1ccc2c(c1)c(CC#N)cn2CC(NS(=O)(=O)c1c(C)cc(C)cc1C)C(F)(F)F
InChIInChI=1S/C23H24F3N3O3S/c1-14-9-15(2)22(16(3)10-14)33(30,31)28-21(23(24,25)26)13-29-12-17(7-8-27)19-11-18(32-4)5-6-20(19)29/h5-6,9-12,21,28H,7,13H2,1-4H3
InChIKeyLBCZUYJLMNSCAD-UHFFFAOYSA-N
MW479.52 g/mol
LogP4.55
Rot. Bonds7

About N-[3-[3-(cyanomethyl)-5-methoxyindol-1-yl]-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide

N-[3-[3-(cyanomethyl)-5-methoxyindol-1-yl]-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 57474030) has the molecular formula C23H24F3N3O3S and a molecular weight of 479.52 g/mol. Its IUPAC name is N-[3-[3-(cyanomethyl)-5-methoxyindol-1-yl]-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[3-(cyanomethyl)-5-methoxyindol-1-yl]-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID57474030
Molecular FormulaC23H24F3N3O3S
Molecular Weight479.52 g/mol
Exact Mass479.15
IUPAC NameN-[3-[3-(cyanomethyl)-5-methoxyindol-1-yl]-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCOc1ccc2c(c1)c(CC#N)cn2CC(NS(=O)(=O)c1c(C)cc(C)cc1C)C(F)(F)F
InChIInChI=1S/C23H24F3N3O3S/c1-14-9-15(2)22(16(3)10-14)33(30,31)28-21(23(24,25)26)13-29-12-17(7-8-27)19-11-18(32-4)5-6-20(19)29/h5-6,9-12,21,28H,7,13H2,1-4H3
InChIKeyLBCZUYJLMNSCAD-UHFFFAOYSA-N
XLogP4.55
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[3,3,3-trifluoro-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]indole-3-carboxylate
CID 57473954
N-[3-(5-cyanoindol-1-yl)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 11683513
2-[3-(cyanomethyl)-5-methoxyindol-1-yl]acetic acid
CID 125264524
dichloromethane;tribromoborane;2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(5-hydroxy-1H-indol-3-yl)propan-2-yl]benzenesulfonamide;2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(5-methoxy-1H-indol-3-yl)propan-2-yl]benzenesulfonamide
CID 159732221
2,4,6-trimethyl-N-(1,1,1-trifluoro-3-pyrrolo[2,3-c]pyridin-1-ylpropan-2-yl)benzenesulfonamide
CID 57473926
N-[3-(4-bromo-3-methylphenoxy)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 25167951
N-[(2S)-1-(5-bromo-3-cyanoindol-1-yl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 25205302
2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(2,3,6-trifluorophenoxy)propan-2-yl]benzenesulfonamide
CID 25167684
N-[3-(4-chloro-2-cyanophenoxy)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 25167956
2-[5-bromo-1-(2-methylpropyl)indol-3-yl]acetonitrile
CID 175317145
N-[3-(2,6-dimethylphenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 25168492
N-[(5-methoxy-1-methylindol-3-yl)methyl]-2,4-dimethylbenzenesulfonamide
CID 110371530

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(cyanomethyl)-5-methoxyindol-1-yl]-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[3-[3-(cyanomethyl)-5-methoxyindol-1-yl]-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide (CID 57474030) is N-[3-[3-(cyanomethyl)-5-methoxyindol-1-yl]-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[3-[3-(cyanomethyl)-5-methoxyindol-1-yl]-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[3-[3-(cyanomethyl)-5-methoxyindol-1-yl]-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide is COc1ccc2c(c1)c(CC#N)cn2CC(NS(=O)(=O)c1c(C)cc(C)cc1C)C(F)(F)F.
What is the InChIKey of N-[3-[3-(cyanomethyl)-5-methoxyindol-1-yl]-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is LBCZUYJLMNSCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O3S/c1-14-9-15(2)22(16(3)10-14)33(30,31)28-21(23(24,25)26)13-29-12-17(7-8-27)19-11-18(32-4)5-6-20(19)29/h5-6,9-12,21,28H,7,13H2,1-4H3.
What are the key properties of N-[3-[3-(cyanomethyl)-5-methoxyindol-1-yl]-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
N-[3-[3-(cyanomethyl)-5-methoxyindol-1-yl]-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 479.52 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(cyanomethyl)-5-methoxyindol-1-yl]-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 57474030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).