ethyl 4-[[(2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]piperidine-1-carboxylate

C18H24F3N3O5S — CID 31339737

IUPACethyl 4-[[(2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)[C@H](C)NS(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C18H24F3N3O5S/c1-3-29-17(26)24-10-8-13(9-11-24)22-16(25)12(2)23-30(27,28)15-7-5-4-6-14(15)18(19,20)21/h4-7,12-13,23H,3,8-11H2,1-2H3,(H,22,25)/t12-/m0/s1
InChIKeyJYVKIEBQRCNVRE-LBPRGKRZSA-N
MW451.47 g/mol
LogP2.11
Rot. Bonds6

About ethyl 4-[[(2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]piperidine-1-carboxylate

ethyl 4-[[(2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]piperidine-1-carboxylate (PubChem CID 31339737) has the molecular formula C18H24F3N3O5S and a molecular weight of 451.47 g/mol. Its IUPAC name is ethyl 4-[[(2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]piperidine-1-carboxylate
PubChem CID31339737
Molecular FormulaC18H24F3N3O5S
Molecular Weight451.47 g/mol
Exact Mass451.14
IUPAC Nameethyl 4-[[(2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)[C@H](C)NS(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C18H24F3N3O5S/c1-3-29-17(26)24-10-8-13(9-11-24)22-16(25)12(2)23-30(27,28)15-7-5-4-6-14(15)18(19,20)21/h4-7,12-13,23H,3,8-11H2,1-2H3,(H,22,25)/t12-/m0/s1
InChIKeyJYVKIEBQRCNVRE-LBPRGKRZSA-N
XLogP2.11
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-[(2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]carbamate
CID 55939956
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-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoyl]amino]piperidine-1-carboxylate
CID 24553992
N-(2-methylpiperidin-4-yl)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide;hydrochloride
CID 120601956
tert-butyl 4-[[2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 55987776
1-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]pyrrolidine-3-carboxylic acid
CID 119355103
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[[2-(trifluoromethyl)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate
CID 89483571
ethyl 4-benzamidopiperidine-1-carboxylate
CID 18120666
N-[(2S)-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 55949695
N-[(2S)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 31279711
N-[(2S)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 55938474

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[(2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]piperidine-1-carboxylate (CID 31339737) is ethyl 4-[[(2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[(2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[(2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)[C@H](C)NS(=O)(=O)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of ethyl 4-[[(2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]piperidine-1-carboxylate?
The InChIKey is JYVKIEBQRCNVRE-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H24F3N3O5S/c1-3-29-17(26)24-10-8-13(9-11-24)22-16(25)12(2)23-30(27,28)15-7-5-4-6-14(15)18(19,20)21/h4-7,12-13,23H,3,8-11H2,1-2H3,(H,22,25)/t12-/m0/s1.
What are the key properties of ethyl 4-[[(2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[(2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]piperidine-1-carboxylate has a molecular weight of 451.47 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 31339737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).