tert-butyl 4-[(5-bromo-2-methoxyphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylate

C19H26BrF3N2O5S — CID 118625236

IUPACtert-butyl 4-[(5-bromo-2-methoxyphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylate
SMILESCOc1ccc(Br)cc1S(=O)(=O)N(CC(F)(F)F)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H26BrF3N2O5S/c1-18(2,3)30-17(26)24-9-7-14(8-10-24)25(12-19(21,22)23)31(27,28)16-11-13(20)5-6-15(16)29-4/h5-6,11,14H,7-10,12H2,1-4H3
InChIKeyGMMCALGUOIPUEK-UHFFFAOYSA-N
MW531.39 g/mol
LogP4.41
Rot. Bonds5

About tert-butyl 4-[(5-bromo-2-methoxyphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylate

tert-butyl 4-[(5-bromo-2-methoxyphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylate (PubChem CID 118625236) has the molecular formula C19H26BrF3N2O5S and a molecular weight of 531.39 g/mol. Its IUPAC name is tert-butyl 4-[(5-bromo-2-methoxyphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5-bromo-2-methoxyphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylate
PubChem CID118625236
Molecular FormulaC19H26BrF3N2O5S
Molecular Weight531.39 g/mol
Exact Mass530.07
IUPAC Nametert-butyl 4-[(5-bromo-2-methoxyphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylate
SMILESCOc1ccc(Br)cc1S(=O)(=O)N(CC(F)(F)F)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H26BrF3N2O5S/c1-18(2,3)30-17(26)24-9-7-14(8-10-24)25(12-19(21,22)23)31(27,28)16-11-13(20)5-6-15(16)29-4/h5-6,11,14H,7-10,12H2,1-4H3
InChIKeyGMMCALGUOIPUEK-UHFFFAOYSA-N
XLogP4.41
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.39
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5-bromo-2-methoxyphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5-bromo-2-methoxyphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylate (CID 118625236) is tert-butyl 4-[(5-bromo-2-methoxyphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5-bromo-2-methoxyphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5-bromo-2-methoxyphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylate is COc1ccc(Br)cc1S(=O)(=O)N(CC(F)(F)F)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(5-bromo-2-methoxyphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylate?
The InChIKey is GMMCALGUOIPUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrF3N2O5S/c1-18(2,3)30-17(26)24-9-7-14(8-10-24)25(12-19(21,22)23)31(27,28)16-11-13(20)5-6-15(16)29-4/h5-6,11,14H,7-10,12H2,1-4H3.
What are the key properties of tert-butyl 4-[(5-bromo-2-methoxyphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylate?
tert-butyl 4-[(5-bromo-2-methoxyphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylate has a molecular weight of 531.39 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5-bromo-2-methoxyphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 118625236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).