tert-butyl 4-[(4-acetylphenyl)sulfonyl-(2,2-difluoroethyl)amino]piperidine-1-carboxylate

C20H28F2N2O5S — CID 53484435

IUPACtert-butyl 4-[(4-acetylphenyl)sulfonyl-(2,2-difluoroethyl)amino]piperidine-1-carboxylate
SMILESCC(=O)c1ccc(S(=O)(=O)N(CC(F)F)C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C20H28F2N2O5S/c1-14(25)15-5-7-17(8-6-15)30(27,28)24(13-18(21)22)16-9-11-23(12-10-16)19(26)29-20(2,3)4/h5-8,16,18H,9-13H2,1-4H3
InChIKeyMYLNHOJZOVCITO-UHFFFAOYSA-N
MW446.52 g/mol
LogP3.54
Rot. Bonds6

About tert-butyl 4-[(4-acetylphenyl)sulfonyl-(2,2-difluoroethyl)amino]piperidine-1-carboxylate

tert-butyl 4-[(4-acetylphenyl)sulfonyl-(2,2-difluoroethyl)amino]piperidine-1-carboxylate (PubChem CID 53484435) has the molecular formula C20H28F2N2O5S and a molecular weight of 446.52 g/mol. Its IUPAC name is tert-butyl 4-[(4-acetylphenyl)sulfonyl-(2,2-difluoroethyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-acetylphenyl)sulfonyl-(2,2-difluoroethyl)amino]piperidine-1-carboxylate
PubChem CID53484435
Molecular FormulaC20H28F2N2O5S
Molecular Weight446.52 g/mol
Exact Mass446.17
IUPAC Nametert-butyl 4-[(4-acetylphenyl)sulfonyl-(2,2-difluoroethyl)amino]piperidine-1-carboxylate
SMILESCC(=O)c1ccc(S(=O)(=O)N(CC(F)F)C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C20H28F2N2O5S/c1-14(25)15-5-7-17(8-6-15)30(27,28)24(13-18(21)22)16-9-11-23(12-10-16)19(26)29-20(2,3)4/h5-8,16,18H,9-13H2,1-4H3
InChIKeyMYLNHOJZOVCITO-UHFFFAOYSA-N
XLogP3.54
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[4-(Cyclopentanecarbonyl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 4794723
1-[4-(4-Acetylphenyl)sulfonylpiperazin-1-yl]-3-cyclopentylpropan-1-one
CID 9107096
2-[4-(4-Acetylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 4844878
1-(4-Fluorophenyl)-4-[2-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 10740736
3-acetyl-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 2444428
1-[4-(4-Acetylphenyl)sulfonylpiperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione
CID 56588447
Tert-butyl 4-[4-[4-(fluoromethylsulfinyl)phenyl]-4-oxobutyl]piperidine-1-carboxylate
CID 16035979
N-[1-(3-[3,4-difluorophenyl]-3-ketopropyl)-piperidin-4-yl]-N-ethyl-4-methanesulphonylphenylacetamide
CID 18442934
Tert-butyl 4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 23641353
Tert-butyl 4-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 23641733
4-acetyl-N-[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]benzenesulfonamide
CID 24754166
Tert-butyl 4-[[4-(2-acetylphenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 24954943

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-acetylphenyl)sulfonyl-(2,2-difluoroethyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-acetylphenyl)sulfonyl-(2,2-difluoroethyl)amino]piperidine-1-carboxylate (CID 53484435) is tert-butyl 4-[(4-acetylphenyl)sulfonyl-(2,2-difluoroethyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-acetylphenyl)sulfonyl-(2,2-difluoroethyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-acetylphenyl)sulfonyl-(2,2-difluoroethyl)amino]piperidine-1-carboxylate is CC(=O)c1ccc(S(=O)(=O)N(CC(F)F)C2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[(4-acetylphenyl)sulfonyl-(2,2-difluoroethyl)amino]piperidine-1-carboxylate?
The InChIKey is MYLNHOJZOVCITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F2N2O5S/c1-14(25)15-5-7-17(8-6-15)30(27,28)24(13-18(21)22)16-9-11-23(12-10-16)19(26)29-20(2,3)4/h5-8,16,18H,9-13H2,1-4H3.
What are the key properties of tert-butyl 4-[(4-acetylphenyl)sulfonyl-(2,2-difluoroethyl)amino]piperidine-1-carboxylate?
tert-butyl 4-[(4-acetylphenyl)sulfonyl-(2,2-difluoroethyl)amino]piperidine-1-carboxylate has a molecular weight of 446.52 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-acetylphenyl)sulfonyl-(2,2-difluoroethyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 53484435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).