tert-butyl 3-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]pyrrolidine-1-carboxylate

C24H26F3N3O6S2 — CID 69188338

IUPACtert-butyl 3-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NS(=O)(=O)c2cn(S(=O)(=O)c3ccccc3)c3cccc(C(F)(F)F)c23)C1
InChIInChI=1S/C24H26F3N3O6S2/c1-23(2,3)36-22(31)29-13-12-16(14-29)28-37(32,33)20-15-30(38(34,35)17-8-5-4-6-9-17)19-11-7-10-18(21(19)20)24(25,26)27/h4-11,15-16,28H,12-14H2,1-3H3
InChIKeyDXIVKGRVUPCNDJ-UHFFFAOYSA-N
MW573.62 g/mol
LogP4.18
Rot. Bonds5

About tert-butyl 3-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]pyrrolidine-1-carboxylate

tert-butyl 3-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]pyrrolidine-1-carboxylate (PubChem CID 69188338) has the molecular formula C24H26F3N3O6S2 and a molecular weight of 573.62 g/mol. Its IUPAC name is tert-butyl 3-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]pyrrolidine-1-carboxylate
PubChem CID69188338
Molecular FormulaC24H26F3N3O6S2
Molecular Weight573.62 g/mol
Exact Mass573.12
IUPAC Nametert-butyl 3-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NS(=O)(=O)c2cn(S(=O)(=O)c3ccccc3)c3cccc(C(F)(F)F)c23)C1
InChIInChI=1S/C24H26F3N3O6S2/c1-23(2,3)36-22(31)29-13-12-16(14-29)28-37(32,33)20-15-30(38(34,35)17-8-5-4-6-9-17)19-11-7-10-18(21(19)20)24(25,26)27/h4-11,15-16,28H,12-14H2,1-3H3
InChIKeyDXIVKGRVUPCNDJ-UHFFFAOYSA-N
XLogP4.18
TPSA114.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.62
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]pyrrolidine-1-carboxylate 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 tert-butyl 3-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]pyrrolidine-1-carboxylate (CID 69188338) is tert-butyl 3-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NS(=O)(=O)c2cn(S(=O)(=O)c3ccccc3)c3cccc(C(F)(F)F)c23)C1.
What is the InChIKey of tert-butyl 3-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]pyrrolidine-1-carboxylate?
The InChIKey is DXIVKGRVUPCNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O6S2/c1-23(2,3)36-22(31)29-13-12-16(14-29)28-37(32,33)20-15-30(38(34,35)17-8-5-4-6-9-17)19-11-7-10-18(21(19)20)24(25,26)27/h4-11,15-16,28H,12-14H2,1-3H3.
What are the key properties of tert-butyl 3-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]pyrrolidine-1-carboxylate?
tert-butyl 3-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]pyrrolidine-1-carboxylate has a molecular weight of 573.62 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 69188338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).