2-(4-chlorophenyl)-2-[4-(methanesulfonamido)indol-1-yl]-N-(2,2,2-trifluoroethyl)butanamide

C21H21ClF3N3O3S — CID 70560860

IUPAC2-(4-chlorophenyl)-2-[4-(methanesulfonamido)indol-1-yl]-N-(2,2,2-trifluoroethyl)butanamide
SMILESCCC(C(=O)NCC(F)(F)F)(c1ccc(Cl)cc1)n1ccc2c(NS(C)(=O)=O)cccc21
InChIInChI=1S/C21H21ClF3N3O3S/c1-3-20(14-7-9-15(22)10-8-14,19(29)26-13-21(23,24)25)28-12-11-16-17(27-32(2,30)31)5-4-6-18(16)28/h4-12,27H,3,13H2,1-2H3,(H,26,29)
InChIKeyPEWCSAAVALPVLA-UHFFFAOYSA-N
MW487.93 g/mol
LogP4.50
Rot. Bonds7

About 2-(4-chlorophenyl)-2-[4-(methanesulfonamido)indol-1-yl]-N-(2,2,2-trifluoroethyl)butanamide

2-(4-chlorophenyl)-2-[4-(methanesulfonamido)indol-1-yl]-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 70560860) has the molecular formula C21H21ClF3N3O3S and a molecular weight of 487.93 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-[4-(methanesulfonamido)indol-1-yl]-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-[4-(methanesulfonamido)indol-1-yl]-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID70560860
Molecular FormulaC21H21ClF3N3O3S
Molecular Weight487.93 g/mol
Exact Mass487.09
IUPAC Name2-(4-chlorophenyl)-2-[4-(methanesulfonamido)indol-1-yl]-N-(2,2,2-trifluoroethyl)butanamide
SMILESCCC(C(=O)NCC(F)(F)F)(c1ccc(Cl)cc1)n1ccc2c(NS(C)(=O)=O)cccc21
InChIInChI=1S/C21H21ClF3N3O3S/c1-3-20(14-7-9-15(22)10-8-14,19(29)26-13-21(23,24)25)28-12-11-16-17(27-32(2,30)31)5-4-6-18(16)28/h4-12,27H,3,13H2,1-2H3,(H,26,29)
InChIKeyPEWCSAAVALPVLA-UHFFFAOYSA-N
XLogP4.50
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.93
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-[4-(methanesulfonamido)indol-1-yl]-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of 2-(4-chlorophenyl)-2-[4-(methanesulfonamido)indol-1-yl]-N-(2,2,2-trifluoroethyl)butanamide (CID 70560860) is 2-(4-chlorophenyl)-2-[4-(methanesulfonamido)indol-1-yl]-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for 2-(4-chlorophenyl)-2-[4-(methanesulfonamido)indol-1-yl]-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for 2-(4-chlorophenyl)-2-[4-(methanesulfonamido)indol-1-yl]-N-(2,2,2-trifluoroethyl)butanamide is CCC(C(=O)NCC(F)(F)F)(c1ccc(Cl)cc1)n1ccc2c(NS(C)(=O)=O)cccc21.
What is the InChIKey of 2-(4-chlorophenyl)-2-[4-(methanesulfonamido)indol-1-yl]-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is PEWCSAAVALPVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N3O3S/c1-3-20(14-7-9-15(22)10-8-14,19(29)26-13-21(23,24)25)28-12-11-16-17(27-32(2,30)31)5-4-6-18(16)28/h4-12,27H,3,13H2,1-2H3,(H,26,29).
What are the key properties of 2-(4-chlorophenyl)-2-[4-(methanesulfonamido)indol-1-yl]-N-(2,2,2-trifluoroethyl)butanamide?
2-(4-chlorophenyl)-2-[4-(methanesulfonamido)indol-1-yl]-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 487.93 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-[4-(methanesulfonamido)indol-1-yl]-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 70560860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).