tert-butyl 4-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]piperidine-1-carboxylate

C17H24F3N3O6S2 — CID 67225879

IUPACtert-butyl 4-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ccc(S(N)(=O)=O)cc2S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C17H24F3N3O6S2/c1-16(2,3)29-15(24)23-8-6-11(7-9-23)22-13-5-4-12(31(21,27)28)10-14(13)30(25,26)17(18,19)20/h4-5,10-11,22H,6-9H2,1-3H3,(H2,21,27,28)
InChIKeyWNHAEOLVOOEIKA-UHFFFAOYSA-N
MW487.52 g/mol
LogP2.44
Rot. Bonds4

About tert-butyl 4-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]piperidine-1-carboxylate

tert-butyl 4-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]piperidine-1-carboxylate (PubChem CID 67225879) has the molecular formula C17H24F3N3O6S2 and a molecular weight of 487.52 g/mol. Its IUPAC name is tert-butyl 4-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]piperidine-1-carboxylate
PubChem CID67225879
Molecular FormulaC17H24F3N3O6S2
Molecular Weight487.52 g/mol
Exact Mass487.11
IUPAC Nametert-butyl 4-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ccc(S(N)(=O)=O)cc2S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C17H24F3N3O6S2/c1-16(2,3)29-15(24)23-8-6-11(7-9-23)22-13-5-4-12(31(21,27)28)10-14(13)30(25,26)17(18,19)20/h4-5,10-11,22H,6-9H2,1-3H3,(H2,21,27,28)
InChIKeyWNHAEOLVOOEIKA-UHFFFAOYSA-N
XLogP2.44
TPSA135.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-[(3S)-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]cyclopentyl]piperazine-1-carboxylate
CID 170329339
4-[(1-methylpiperidin-4-yl)amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 67170062
tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-(2-nitro-4-sulfamoylanilino)piperidine-1-carboxylate
CID 67227168
tert-butyl 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylate
CID 68671753
tert-butyl 3-(4-sulfamoylphenoxy)pyrrolidine-1-carboxylate
CID 167488707
tert-butyl 4-[2-bromo-5-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 114042668
tert-butyl 4-[(4-aminophenyl)sulfonylamino]piperidine-1-carboxylate
CID 53256090
tert-butyl 3-(2-nitro-4-sulfamoylanilino)azetidine-1-carboxylate
CID 67126474
tert-butyl 3-[(3-sulfamoylphenyl)methylamino]pyrrolidine-1-carboxylate
CID 113268866
tert-butyl 4-(2-chloro-4-methylanilino)piperidine-1-carboxylate
CID 103618172
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
CID 51045395
tert-butyl 3-[2-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate
CID 103820804

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]piperidine-1-carboxylate (CID 67225879) is tert-butyl 4-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2ccc(S(N)(=O)=O)cc2S(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]piperidine-1-carboxylate?
The InChIKey is WNHAEOLVOOEIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O6S2/c1-16(2,3)29-15(24)23-8-6-11(7-9-23)22-13-5-4-12(31(21,27)28)10-14(13)30(25,26)17(18,19)20/h4-5,10-11,22H,6-9H2,1-3H3,(H2,21,27,28).
What are the key properties of tert-butyl 4-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]piperidine-1-carboxylate?
tert-butyl 4-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]piperidine-1-carboxylate has a molecular weight of 487.52 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]piperidine-1-carboxylate is sourced from PubChem (CID 67225879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).