tert-butyl 4-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate

C17H22BrF3N2O5S — CID 24952798

IUPACtert-butyl 4-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NS(=O)(=O)c2cc(Br)ccc2OC(F)(F)F)CC1
InChIInChI=1S/C17H22BrF3N2O5S/c1-16(2,3)28-15(24)23-8-6-12(7-9-23)22-29(25,26)14-10-11(18)4-5-13(14)27-17(19,20)21/h4-5,10,12,22H,6-9H2,1-3H3
InChIKeyOLJDICUXPRAXRO-UHFFFAOYSA-N
MW503.34 g/mol
LogP4.03
Rot. Bonds4

About tert-butyl 4-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate

tert-butyl 4-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate (PubChem CID 24952798) has the molecular formula C17H22BrF3N2O5S and a molecular weight of 503.34 g/mol. Its IUPAC name is tert-butyl 4-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate
PubChem CID24952798
Molecular FormulaC17H22BrF3N2O5S
Molecular Weight503.34 g/mol
Exact Mass502.04
IUPAC Nametert-butyl 4-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NS(=O)(=O)c2cc(Br)ccc2OC(F)(F)F)CC1
InChIInChI=1S/C17H22BrF3N2O5S/c1-16(2,3)28-15(24)23-8-6-12(7-9-23)22-29(25,26)14-10-11(18)4-5-13(14)27-17(19,20)21/h4-5,10,12,22H,6-9H2,1-3H3
InChIKeyOLJDICUXPRAXRO-UHFFFAOYSA-N
XLogP4.03
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.34
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 4-[(5-bromo-2-methoxyphenyl)sulfonylamino]piperidine-1-carboxylate
CID 3552944
Tert-butyl N-{1-[4-(trifluoromethoxy)benzenesulfonyl]piperidin-4-YL}carbamate
CID 45106425
Tert-butyl 4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 24952802
4-(4-Bromo-2-trifluoromethoxy-benzenesulfonyl)-piperazine-1-carboxylic acid tert-butyl ester
CID 58901894
trans-[4-(4-Bromo-2-trifluoromethoxy-benzenesulfonylamino)-cyclohexyl]-carbamic acid tert-butyl ester
CID 68850033
4-[[5-Bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylic acid
CID 69166058
4-[[4-Bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylic acid
CID 69166765
1-[1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-8-methyl-8aH-3,1-benzoxazin-2-one
CID 69535115
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[(5-bromo-2-methoxyphenyl)sulfonylamino]piperidine-1-carboxylate
CID 89480813
1,1,1,3,3,3-Hexafluoropropan-2-yl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]azetidine-1-carboxylate
CID 89480853
Tert-butyl 4-(5-bromo-2-methoxy-N-(2,2,2-trifluoroethyl)phenylsulfonamido)piperidine-1-carboxylate
CID 118625236
Tert-butyl 4-[(5-bromo-2-methoxyphenyl)sulfonyl-(2,2-difluoro-3-methylbut-3-enyl)amino]piperidine-1-carboxylate
CID 123966506

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate (CID 24952798) is tert-butyl 4-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NS(=O)(=O)c2cc(Br)ccc2OC(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate?
The InChIKey is OLJDICUXPRAXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrF3N2O5S/c1-16(2,3)28-15(24)23-8-6-12(7-9-23)22-29(25,26)14-10-11(18)4-5-13(14)27-17(19,20)21/h4-5,10,12,22H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate?
tert-butyl 4-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate has a molecular weight of 503.34 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 24952798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).