methyl (2S)-2-(benzenesulfonamido)-3,3,3-trifluoro-2-(2-methyl-1H-indol-3-yl)propanoate

C19H17F3N2O4S — CID 121233496

IUPACmethyl (2S)-2-(benzenesulfonamido)-3,3,3-trifluoro-2-(2-methyl-1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@@](NS(=O)(=O)c1ccccc1)(c1c(C)[nH]c2ccccc12)C(F)(F)F
InChIInChI=1S/C19H17F3N2O4S/c1-12-16(14-10-6-7-11-15(14)23-12)18(17(25)28-2,19(20,21)22)24-29(26,27)13-8-4-3-5-9-13/h3-11,23-24H,1-2H3/t18-/m0/s1
InChIKeyAANHQEIRDOHURI-SFHVURJKSA-N
MW426.42 g/mol
LogP3.39
Rot. Bonds5

About methyl (2S)-2-(benzenesulfonamido)-3,3,3-trifluoro-2-(2-methyl-1H-indol-3-yl)propanoate

methyl (2S)-2-(benzenesulfonamido)-3,3,3-trifluoro-2-(2-methyl-1H-indol-3-yl)propanoate (PubChem CID 121233496) has the molecular formula C19H17F3N2O4S and a molecular weight of 426.42 g/mol. Its IUPAC name is methyl (2S)-2-(benzenesulfonamido)-3,3,3-trifluoro-2-(2-methyl-1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(benzenesulfonamido)-3,3,3-trifluoro-2-(2-methyl-1H-indol-3-yl)propanoate
PubChem CID121233496
Molecular FormulaC19H17F3N2O4S
Molecular Weight426.42 g/mol
Exact Mass426.09
IUPAC Namemethyl (2S)-2-(benzenesulfonamido)-3,3,3-trifluoro-2-(2-methyl-1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@@](NS(=O)(=O)c1ccccc1)(c1c(C)[nH]c2ccccc12)C(F)(F)F
InChIInChI=1S/C19H17F3N2O4S/c1-12-16(14-10-6-7-11-15(14)23-12)18(17(25)28-2,19(20,21)22)24-29(26,27)13-8-4-3-5-9-13/h3-11,23-24H,1-2H3/t18-/m0/s1
InChIKeyAANHQEIRDOHURI-SFHVURJKSA-N
XLogP3.39
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-2-(benzenesulfonamido)-3,3,3-trifluoro-2-(2-methyl-1H-indol-3-yl)propanoate 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 methyl (2S)-2-(benzenesulfonamido)-3,3,3-trifluoro-2-(2-methyl-1H-indol-3-yl)propanoate?
The IUPAC name of methyl (2S)-2-(benzenesulfonamido)-3,3,3-trifluoro-2-(2-methyl-1H-indol-3-yl)propanoate (CID 121233496) is methyl (2S)-2-(benzenesulfonamido)-3,3,3-trifluoro-2-(2-methyl-1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-(benzenesulfonamido)-3,3,3-trifluoro-2-(2-methyl-1H-indol-3-yl)propanoate?
The canonical SMILES for methyl (2S)-2-(benzenesulfonamido)-3,3,3-trifluoro-2-(2-methyl-1H-indol-3-yl)propanoate is COC(=O)[C@@](NS(=O)(=O)c1ccccc1)(c1c(C)[nH]c2ccccc12)C(F)(F)F.
What is the InChIKey of methyl (2S)-2-(benzenesulfonamido)-3,3,3-trifluoro-2-(2-methyl-1H-indol-3-yl)propanoate?
The InChIKey is AANHQEIRDOHURI-SFHVURJKSA-N. The full InChI is InChI=1S/C19H17F3N2O4S/c1-12-16(14-10-6-7-11-15(14)23-12)18(17(25)28-2,19(20,21)22)24-29(26,27)13-8-4-3-5-9-13/h3-11,23-24H,1-2H3/t18-/m0/s1.
What are the key properties of methyl (2S)-2-(benzenesulfonamido)-3,3,3-trifluoro-2-(2-methyl-1H-indol-3-yl)propanoate?
methyl (2S)-2-(benzenesulfonamido)-3,3,3-trifluoro-2-(2-methyl-1H-indol-3-yl)propanoate has a molecular weight of 426.42 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(benzenesulfonamido)-3,3,3-trifluoro-2-(2-methyl-1H-indol-3-yl)propanoate is sourced from PubChem (CID 121233496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).