tert-butyl (2S)-2-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate

C28H32F3N3O8S2 — CID 25185446

IUPACtert-butyl (2S)-2-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CC[C@H]1C(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C28H32F3N3O8S2/c1-27(2,3)42-26(37)34-22(11-12-24(34)35)25(36)33-15-13-18(14-16-33)32-44(40,41)23-17-20(9-10-21(23)28(29,30)31)43(38,39)19-7-5-4-6-8-19/h4-10,17-18,22,32H,11-16H2,1-3H3/t22-/m0/s1
InChIKeyAFFKILKRCQTYFJ-QFIPXVFZSA-N
MW659.71 g/mol
LogP3.73
Rot. Bonds6

About tert-butyl (2S)-2-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate

tert-butyl (2S)-2-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate (PubChem CID 25185446) has the molecular formula C28H32F3N3O8S2 and a molecular weight of 659.71 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate
PubChem CID25185446
Molecular FormulaC28H32F3N3O8S2
Molecular Weight659.71 g/mol
Exact Mass659.16
IUPAC Nametert-butyl (2S)-2-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CC[C@H]1C(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C28H32F3N3O8S2/c1-27(2,3)42-26(37)34-22(11-12-24(34)35)25(36)33-15-13-18(14-16-33)32-44(40,41)23-17-20(9-10-21(23)28(29,30)31)43(38,39)19-7-5-4-6-8-19/h4-10,17-18,22,32H,11-16H2,1-3H3/t22-/m0/s1
InChIKeyAFFKILKRCQTYFJ-QFIPXVFZSA-N
XLogP3.73
TPSA147.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.71
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate (CID 25185446) is tert-butyl (2S)-2-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)CC[C@H]1C(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1.
What is the InChIKey of tert-butyl (2S)-2-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate?
The InChIKey is AFFKILKRCQTYFJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H32F3N3O8S2/c1-27(2,3)42-26(37)34-22(11-12-24(34)35)25(36)33-15-13-18(14-16-33)32-44(40,41)23-17-20(9-10-21(23)28(29,30)31)43(38,39)19-7-5-4-6-8-19/h4-10,17-18,22,32H,11-16H2,1-3H3/t22-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate has a molecular weight of 659.71 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 25185446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).