tert-butyl N-[1-[(2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]carbamate

C20H28F3N3O5S — CID 55939956

IUPACtert-butyl N-[1-[(2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]carbamate
SMILESC[C@H](NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)N1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H28F3N3O5S/c1-13(25-32(29,30)16-8-6-5-7-15(16)20(21,22)23)17(27)26-11-9-14(10-12-26)24-18(28)31-19(2,3)4/h5-8,13-14,25H,9-12H2,1-4H3,(H,24,28)/t13-/m0/s1
InChIKeyNJNYXPATWRFAQY-ZDUSSCGKSA-N
MW479.52 g/mol
LogP2.89
Rot. Bonds5

About tert-butyl N-[1-[(2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[(2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]carbamate (PubChem CID 55939956) has the molecular formula C20H28F3N3O5S and a molecular weight of 479.52 g/mol. Its IUPAC name is tert-butyl N-[1-[(2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]carbamate
PubChem CID55939956
Molecular FormulaC20H28F3N3O5S
Molecular Weight479.52 g/mol
Exact Mass479.17
IUPAC Nametert-butyl N-[1-[(2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]carbamate
SMILESC[C@H](NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)N1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H28F3N3O5S/c1-13(25-32(29,30)16-8-6-5-7-15(16)20(21,22)23)17(27)26-11-9-14(10-12-26)24-18(28)31-19(2,3)4/h5-8,13-14,25H,9-12H2,1-4H3,(H,24,28)/t13-/m0/s1
InChIKeyNJNYXPATWRFAQY-ZDUSSCGKSA-N
XLogP2.89
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[4-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119563131
N-[(2S)-1-oxo-1-[4-(propylsulfonylamino)piperidin-1-yl]propan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 55939135
ethyl 4-[[(2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]piperidine-1-carboxylate
CID 31339737
N-[(2S)-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 55949695
1-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]pyrrolidine-3-carboxylic acid
CID 119355103
N-[(2S)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 55938474
tert-butyl 4-[[2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 55987776
N-[(2S)-1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 55940072
N-[(2S)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 31279711
tert-butyl N-[1-[2-(4-chlorophenyl)-2-fluoroacetyl]piperidin-4-yl]carbamate
CID 143312029
N-[1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 46633074
tert-butyl N-[1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidin-4-yl]carbamate
CID 86992667

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]carbamate (CID 55939956) is tert-butyl N-[1-[(2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]carbamate is C[C@H](NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)N1CCC(NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[1-[(2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]carbamate?
The InChIKey is NJNYXPATWRFAQY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H28F3N3O5S/c1-13(25-32(29,30)16-8-6-5-7-15(16)20(21,22)23)17(27)26-11-9-14(10-12-26)24-18(28)31-19(2,3)4/h5-8,13-14,25H,9-12H2,1-4H3,(H,24,28)/t13-/m0/s1.
What are the key properties of tert-butyl N-[1-[(2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[(2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]carbamate has a molecular weight of 479.52 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 55939956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).