tert-butyl 4-[[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl-methylcarbamoyl]-methylamino]piperidine-1-carboxylate

C28H37F3N4O7S2 — CID 57430748

IUPACtert-butyl 4-[[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl-methylcarbamoyl]-methylamino]piperidine-1-carboxylate
SMILESCN(CCNS(=O)(=O)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F)C(=O)N(C)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H37F3N4O7S2/c1-27(2,3)42-26(37)35-16-13-20(14-17-35)34(5)25(36)33(4)18-15-32-44(40,41)24-19-22(11-12-23(24)28(29,30)31)43(38,39)21-9-7-6-8-10-21/h6-12,19-20,32H,13-18H2,1-5H3
InChIKeyCPDYJDMXIZQMIS-UHFFFAOYSA-N
MW662.75 g/mol
LogP4.20
Rot. Bonds8

About tert-butyl 4-[[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl-methylcarbamoyl]-methylamino]piperidine-1-carboxylate

tert-butyl 4-[[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl-methylcarbamoyl]-methylamino]piperidine-1-carboxylate (PubChem CID 57430748) has the molecular formula C28H37F3N4O7S2 and a molecular weight of 662.75 g/mol. Its IUPAC name is tert-butyl 4-[[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl-methylcarbamoyl]-methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl-methylcarbamoyl]-methylamino]piperidine-1-carboxylate
PubChem CID57430748
Molecular FormulaC28H37F3N4O7S2
Molecular Weight662.75 g/mol
Exact Mass662.21
IUPAC Nametert-butyl 4-[[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl-methylcarbamoyl]-methylamino]piperidine-1-carboxylate
SMILESCN(CCNS(=O)(=O)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F)C(=O)N(C)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H37F3N4O7S2/c1-27(2,3)42-26(37)35-16-13-20(14-17-35)34(5)25(36)33(4)18-15-32-44(40,41)24-19-22(11-12-23(24)28(29,30)31)43(38,39)21-9-7-6-8-10-21/h6-12,19-20,32H,13-18H2,1-5H3
InChIKeyCPDYJDMXIZQMIS-UHFFFAOYSA-N
XLogP4.20
TPSA133.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.75
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl-methylcarbamoyl]-methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl-methylcarbamoyl]-methylamino]piperidine-1-carboxylate (CID 57430748) is tert-butyl 4-[[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl-methylcarbamoyl]-methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl-methylcarbamoyl]-methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl-methylcarbamoyl]-methylamino]piperidine-1-carboxylate is CN(CCNS(=O)(=O)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F)C(=O)N(C)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl-methylcarbamoyl]-methylamino]piperidine-1-carboxylate?
The InChIKey is CPDYJDMXIZQMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F3N4O7S2/c1-27(2,3)42-26(37)35-16-13-20(14-17-35)34(5)25(36)33(4)18-15-32-44(40,41)24-19-22(11-12-23(24)28(29,30)31)43(38,39)21-9-7-6-8-10-21/h6-12,19-20,32H,13-18H2,1-5H3.
What are the key properties of tert-butyl 4-[[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl-methylcarbamoyl]-methylamino]piperidine-1-carboxylate?
tert-butyl 4-[[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl-methylcarbamoyl]-methylamino]piperidine-1-carboxylate has a molecular weight of 662.75 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl-methylcarbamoyl]-methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 57430748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).