tert-butyl 4-[[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]sulfamoyl]piperidine-1-carboxylate

C25H31FN2O5S — CID 167611676

IUPACtert-butyl 4-[[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]sulfamoyl]piperidine-1-carboxylate
SMILESCc1cc(-c2ccccc2)cc(C(=O)CNS(=O)(=O)C2CCN(C(=O)OC(C)(C)C)CC2)c1F
InChIInChI=1S/C25H31FN2O5S/c1-17-14-19(18-8-6-5-7-9-18)15-21(23(17)26)22(29)16-27-34(31,32)20-10-12-28(13-11-20)24(30)33-25(2,3)4/h5-9,14-15,20,27H,10-13,16H2,1-4H3
InChIKeyLZUXSHDYPXVBKG-UHFFFAOYSA-N
MW490.60 g/mol
LogP4.30
Rot. Bonds6

About tert-butyl 4-[[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]sulfamoyl]piperidine-1-carboxylate

tert-butyl 4-[[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]sulfamoyl]piperidine-1-carboxylate (PubChem CID 167611676) has the molecular formula C25H31FN2O5S and a molecular weight of 490.60 g/mol. Its IUPAC name is tert-butyl 4-[[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]sulfamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]sulfamoyl]piperidine-1-carboxylate
PubChem CID167611676
Molecular FormulaC25H31FN2O5S
Molecular Weight490.60 g/mol
Exact Mass490.19
IUPAC Nametert-butyl 4-[[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]sulfamoyl]piperidine-1-carboxylate
SMILESCc1cc(-c2ccccc2)cc(C(=O)CNS(=O)(=O)C2CCN(C(=O)OC(C)(C)C)CC2)c1F
InChIInChI=1S/C25H31FN2O5S/c1-17-14-19(18-8-6-5-7-9-18)15-21(23(17)26)22(29)16-27-34(31,32)20-10-12-28(13-11-20)24(30)33-25(2,3)4/h5-9,14-15,20,27H,10-13,16H2,1-4H3
InChIKeyLZUXSHDYPXVBKG-UHFFFAOYSA-N
XLogP4.30
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]sulfamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]sulfamoyl]piperidine-1-carboxylate (CID 167611676) is tert-butyl 4-[[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]sulfamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]sulfamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]sulfamoyl]piperidine-1-carboxylate is Cc1cc(-c2ccccc2)cc(C(=O)CNS(=O)(=O)C2CCN(C(=O)OC(C)(C)C)CC2)c1F.
What is the InChIKey of tert-butyl 4-[[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]sulfamoyl]piperidine-1-carboxylate?
The InChIKey is LZUXSHDYPXVBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O5S/c1-17-14-19(18-8-6-5-7-9-18)15-21(23(17)26)22(29)16-27-34(31,32)20-10-12-28(13-11-20)24(30)33-25(2,3)4/h5-9,14-15,20,27H,10-13,16H2,1-4H3.
What are the key properties of tert-butyl 4-[[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]sulfamoyl]piperidine-1-carboxylate?
tert-butyl 4-[[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]sulfamoyl]piperidine-1-carboxylate has a molecular weight of 490.60 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]sulfamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 167611676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).