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

C28H34F3N3O7S2 — CID 25185180

IUPACtert-butyl (2S)-2-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C28H34F3N3O7S2/c1-27(2,3)41-26(36)34-15-7-10-23(34)25(35)33-16-13-19(14-17-33)32-43(39,40)24-18-21(11-12-22(24)28(29,30)31)42(37,38)20-8-5-4-6-9-20/h4-6,8-9,11-12,18-19,23,32H,7,10,13-17H2,1-3H3/t23-/m0/s1
InChIKeyFCXCNDHEICKHMB-QHCPKHFHSA-N
MW645.72 g/mol
LogP4.21
Rot. Bonds6

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

tert-butyl (2S)-2-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 25185180) has the molecular formula C28H34F3N3O7S2 and a molecular weight of 645.72 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylate
PubChem CID25185180
Molecular FormulaC28H34F3N3O7S2
Molecular Weight645.72 g/mol
Exact Mass645.18
IUPAC Nametert-butyl (2S)-2-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C28H34F3N3O7S2/c1-27(2,3)41-26(36)34-15-7-10-23(34)25(35)33-16-13-19(14-17-33)32-43(39,40)24-18-21(11-12-22(24)28(29,30)31)42(37,38)20-8-5-4-6-9-20/h4-6,8-9,11-12,18-19,23,32H,7,10,13-17H2,1-3H3/t23-/m0/s1
InChIKeyFCXCNDHEICKHMB-QHCPKHFHSA-N
XLogP4.21
TPSA130.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.72
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylate (CID 25185180) is tert-butyl (2S)-2-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[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]pyrrolidine-1-carboxylate?
The InChIKey is FCXCNDHEICKHMB-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H34F3N3O7S2/c1-27(2,3)41-26(36)34-15-7-10-23(34)25(35)33-16-13-19(14-17-33)32-43(39,40)24-18-21(11-12-22(24)28(29,30)31)42(37,38)20-8-5-4-6-9-20/h4-6,8-9,11-12,18-19,23,32H,7,10,13-17H2,1-3H3/t23-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 645.72 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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]pyrrolidine-1-carboxylate is sourced from PubChem (CID 25185180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).