tert-butyl 4-[[5-(4-fluorophenyl)sulfonyl-2-propylphenyl]sulfonylamino]piperidine-1-carboxylate

C25H33FN2O6S2 — CID 57430429

IUPACtert-butyl 4-[[5-(4-fluorophenyl)sulfonyl-2-propylphenyl]sulfonylamino]piperidine-1-carboxylate
SMILESCCCc1ccc(S(=O)(=O)c2ccc(F)cc2)cc1S(=O)(=O)NC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H33FN2O6S2/c1-5-6-18-7-10-22(35(30,31)21-11-8-19(26)9-12-21)17-23(18)36(32,33)27-20-13-15-28(16-14-20)24(29)34-25(2,3)4/h7-12,17,20,27H,5-6,13-16H2,1-4H3
InChIKeyWFRUTNJMCQUAJW-UHFFFAOYSA-N
MW540.68 g/mol
LogP4.29
Rot. Bonds7

About tert-butyl 4-[[5-(4-fluorophenyl)sulfonyl-2-propylphenyl]sulfonylamino]piperidine-1-carboxylate

tert-butyl 4-[[5-(4-fluorophenyl)sulfonyl-2-propylphenyl]sulfonylamino]piperidine-1-carboxylate (PubChem CID 57430429) has the molecular formula C25H33FN2O6S2 and a molecular weight of 540.68 g/mol. Its IUPAC name is tert-butyl 4-[[5-(4-fluorophenyl)sulfonyl-2-propylphenyl]sulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-(4-fluorophenyl)sulfonyl-2-propylphenyl]sulfonylamino]piperidine-1-carboxylate
PubChem CID57430429
Molecular FormulaC25H33FN2O6S2
Molecular Weight540.68 g/mol
Exact Mass540.18
IUPAC Nametert-butyl 4-[[5-(4-fluorophenyl)sulfonyl-2-propylphenyl]sulfonylamino]piperidine-1-carboxylate
SMILESCCCc1ccc(S(=O)(=O)c2ccc(F)cc2)cc1S(=O)(=O)NC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H33FN2O6S2/c1-5-6-18-7-10-22(35(30,31)21-11-8-19(26)9-12-21)17-23(18)36(32,33)27-20-13-15-28(16-14-20)24(29)34-25(2,3)4/h7-12,17,20,27H,5-6,13-16H2,1-4H3
InChIKeyWFRUTNJMCQUAJW-UHFFFAOYSA-N
XLogP4.29
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.68
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[[(4-fluorophenyl)sulfonylamino]methyl]piperidine-1-carboxylate
CID 18374698
tert-butyl 4-[(4-aminophenyl)sulfonylamino]piperidine-1-carboxylate
CID 53256090
ethyl 4-[(4-fluorophenyl)sulfonylamino]piperidine-1-carboxylate
CID 26945531
tert-butyl 4-[(4-fluorophenyl)sulfonyloxymethylamino]piperidine-1-carboxylate
CID 174847393
tert-butyl 4-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]amino]piperidine-1-carboxylate
CID 55984259
tert-butyl 4-[(4-methoxycarbonylphenyl)sulfonylamino]piperidine-1-carboxylate
CID 53256088
tert-butyl (3R)-3-[(3-fluoro-4-methylphenyl)sulfonylamino]pyrrolidine-1-carboxylate
CID 66560214
tert-butyl 4-[[2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 55987776
tert-butyl 4-[(2,3-dichlorophenyl)sulfonylamino]piperidine-1-carboxylate
CID 24953157
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfamoyl]benzoic acid
CID 53255861
tert-butyl 4-[2-(4-fluorophenyl)sulfonylethyl]piperidine-1-carboxylate
CID 18374764
tert-butyl 3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate
CID 72660054

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-(4-fluorophenyl)sulfonyl-2-propylphenyl]sulfonylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-(4-fluorophenyl)sulfonyl-2-propylphenyl]sulfonylamino]piperidine-1-carboxylate (CID 57430429) is tert-butyl 4-[[5-(4-fluorophenyl)sulfonyl-2-propylphenyl]sulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-(4-fluorophenyl)sulfonyl-2-propylphenyl]sulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-(4-fluorophenyl)sulfonyl-2-propylphenyl]sulfonylamino]piperidine-1-carboxylate is CCCc1ccc(S(=O)(=O)c2ccc(F)cc2)cc1S(=O)(=O)NC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[5-(4-fluorophenyl)sulfonyl-2-propylphenyl]sulfonylamino]piperidine-1-carboxylate?
The InChIKey is WFRUTNJMCQUAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN2O6S2/c1-5-6-18-7-10-22(35(30,31)21-11-8-19(26)9-12-21)17-23(18)36(32,33)27-20-13-15-28(16-14-20)24(29)34-25(2,3)4/h7-12,17,20,27H,5-6,13-16H2,1-4H3.
What are the key properties of tert-butyl 4-[[5-(4-fluorophenyl)sulfonyl-2-propylphenyl]sulfonylamino]piperidine-1-carboxylate?
tert-butyl 4-[[5-(4-fluorophenyl)sulfonyl-2-propylphenyl]sulfonylamino]piperidine-1-carboxylate has a molecular weight of 540.68 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-(4-fluorophenyl)sulfonyl-2-propylphenyl]sulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 57430429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).