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

C22H27BrF3N3O6S — CID 90791659

IUPACtert-butyl (2S)-2-[4-[[4-bromo-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)c2ccc(Br)cc2C(F)(F)F)CC1
InChIInChI=1S/C22H27BrF3N3O6S/c1-21(2,3)35-20(32)29-16(5-7-18(29)30)19(31)28-10-8-14(9-11-28)27-36(33,34)17-6-4-13(23)12-15(17)22(24,25)26/h4,6,12,14,16,27H,5,7-11H2,1-3H3/t16-/m0/s1
InChIKeyXSMFUAIDZJDOND-INIZCTEOSA-N
MW598.44 g/mol
LogP3.66
Rot. Bonds4

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

tert-butyl (2S)-2-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate (PubChem CID 90791659) has the molecular formula C22H27BrF3N3O6S and a molecular weight of 598.44 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate
PubChem CID90791659
Molecular FormulaC22H27BrF3N3O6S
Molecular Weight598.44 g/mol
Exact Mass597.08
IUPAC Nametert-butyl (2S)-2-[4-[[4-bromo-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)c2ccc(Br)cc2C(F)(F)F)CC1
InChIInChI=1S/C22H27BrF3N3O6S/c1-21(2,3)35-20(32)29-16(5-7-18(29)30)19(31)28-10-8-14(9-11-28)27-36(33,34)17-6-4-13(23)12-15(17)22(24,25)26/h4,6,12,14,16,27H,5,7-11H2,1-3H3/t16-/m0/s1
InChIKeyXSMFUAIDZJDOND-INIZCTEOSA-N
XLogP3.66
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.44
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylic acid
CID 69166479
(5S)-N-tert-butyl-2-oxo-5-[4-[[4-phenyl-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxamide
CID 69196628
4-bromo-N-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 87719374
tert-butyl 4-[[2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 55987776
4-bromo-N-[1-(2-chloro-6-methylpyridine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 87719992
4-[[4-methoxy-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 154237982
4-[[4-(2,6-dimethylphenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 154079643
tert-butyl 4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate;tert-butyl 4-[4-methylsulfonyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 160513840
2-[[2-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetic acid
CID 25026862
tert-butyl 2-[4-(benzenesulfonamido)piperidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 55523801
tert-butyl (3R)-3-[(4-bromothiophen-3-yl)sulfonylamino]pyrrolidine-1-carboxylate
CID 70256800
tert-butyl (3R)-3-[(3-fluoro-4-methylphenyl)sulfonylamino]pyrrolidine-1-carboxylate
CID 66560214

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate (CID 90791659) is tert-butyl (2S)-2-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[4-[[4-bromo-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)c2ccc(Br)cc2C(F)(F)F)CC1.
What is the InChIKey of tert-butyl (2S)-2-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate?
The InChIKey is XSMFUAIDZJDOND-INIZCTEOSA-N. The full InChI is InChI=1S/C22H27BrF3N3O6S/c1-21(2,3)35-20(32)29-16(5-7-18(29)30)19(31)28-10-8-14(9-11-28)27-36(33,34)17-6-4-13(23)12-15(17)22(24,25)26/h4,6,12,14,16,27H,5,7-11H2,1-3H3/t16-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate has a molecular weight of 598.44 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 90791659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).