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

C25H28F3N3O6S2 — CID 24948107

IUPACtert-butyl 4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NS(=O)(=O)c2cn(S(=O)(=O)c3ccccc3)c3cccc(C(F)(F)F)c23)CC1
InChIInChI=1S/C25H28F3N3O6S2/c1-24(2,3)37-23(32)30-14-12-17(13-15-30)29-38(33,34)21-16-31(39(35,36)18-8-5-4-6-9-18)20-11-7-10-19(22(20)21)25(26,27)28/h4-11,16-17,29H,12-15H2,1-3H3
InChIKeyBMIREAQTAQMUFA-UHFFFAOYSA-N
MW587.64 g/mol
LogP4.57
Rot. Bonds5

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

tert-butyl 4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidine-1-carboxylate (PubChem CID 24948107) has the molecular formula C25H28F3N3O6S2 and a molecular weight of 587.64 g/mol. Its IUPAC name is tert-butyl 4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidine-1-carboxylate
PubChem CID24948107
Molecular FormulaC25H28F3N3O6S2
Molecular Weight587.64 g/mol
Exact Mass587.14
IUPAC Nametert-butyl 4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NS(=O)(=O)c2cn(S(=O)(=O)c3ccccc3)c3cccc(C(F)(F)F)c23)CC1
InChIInChI=1S/C25H28F3N3O6S2/c1-24(2,3)37-23(32)30-14-12-17(13-15-30)29-38(33,34)21-16-31(39(35,36)18-8-5-4-6-9-18)20-11-7-10-19(22(20)21)25(26,27)28/h4-11,16-17,29H,12-15H2,1-3H3
InChIKeyBMIREAQTAQMUFA-UHFFFAOYSA-N
XLogP4.57
TPSA114.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.64
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidine-1-carboxylate (CID 24948107) is tert-butyl 4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NS(=O)(=O)c2cn(S(=O)(=O)c3ccccc3)c3cccc(C(F)(F)F)c23)CC1.
What is the InChIKey of tert-butyl 4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidine-1-carboxylate?
The InChIKey is BMIREAQTAQMUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O6S2/c1-24(2,3)37-23(32)30-14-12-17(13-15-30)29-38(33,34)21-16-31(39(35,36)18-8-5-4-6-9-18)20-11-7-10-19(22(20)21)25(26,27)28/h4-11,16-17,29H,12-15H2,1-3H3.
What are the key properties of tert-butyl 4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidine-1-carboxylate?
tert-butyl 4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidine-1-carboxylate has a molecular weight of 587.64 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 24948107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).