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

C27H35FN2O5S — CID 167622587

IUPACtert-butyl 3-[1-[[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]sulfamoyl]ethyl]piperidine-1-carboxylate
SMILESCc1cc(-c2ccccc2)cc(C(=O)CNS(=O)(=O)C(C)C2CCCN(C(=O)OC(C)(C)C)C2)c1F
InChIInChI=1S/C27H35FN2O5S/c1-18-14-22(20-10-7-6-8-11-20)15-23(25(18)28)24(31)16-29-36(33,34)19(2)21-12-9-13-30(17-21)26(32)35-27(3,4)5/h6-8,10-11,14-15,19,21,29H,9,12-13,16-17H2,1-5H3
InChIKeyXZMUDWPWANXNGW-UHFFFAOYSA-N
MW518.65 g/mol
LogP4.94
Rot. Bonds7

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

tert-butyl 3-[1-[[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]sulfamoyl]ethyl]piperidine-1-carboxylate (PubChem CID 167622587) has the molecular formula C27H35FN2O5S and a molecular weight of 518.65 g/mol. Its IUPAC name is tert-butyl 3-[1-[[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]sulfamoyl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-[[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]sulfamoyl]ethyl]piperidine-1-carboxylate
PubChem CID167622587
Molecular FormulaC27H35FN2O5S
Molecular Weight518.65 g/mol
Exact Mass518.23
IUPAC Nametert-butyl 3-[1-[[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]sulfamoyl]ethyl]piperidine-1-carboxylate
SMILESCc1cc(-c2ccccc2)cc(C(=O)CNS(=O)(=O)C(C)C2CCCN(C(=O)OC(C)(C)C)C2)c1F
InChIInChI=1S/C27H35FN2O5S/c1-18-14-22(20-10-7-6-8-11-20)15-23(25(18)28)24(31)16-29-36(33,34)19(2)21-12-9-13-30(17-21)26(32)35-27(3,4)5/h6-8,10-11,14-15,19,21,29H,9,12-13,16-17H2,1-5H3
InChIKeyXZMUDWPWANXNGW-UHFFFAOYSA-N
XLogP4.94
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.65
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[1-[[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]sulfamoyl]ethyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]sulfamoyl]piperidine-1-carboxylate
CID 167611676
tert-butyl 3-[[2-[3-chloro-2-fluoro-5-(3-methylphenyl)phenyl]-2-oxoethyl]sulfamoylmethyl]piperidine-1-carboxylate
CID 167684332
N-[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]-1-(2-methylpropanoyl)piperidine-4-sulfonamide
CID 167709108
tert-butyl 4-[2-(2-fluoro-3-methyl-5-phenylbenzoyl)hydrazinyl]sulfanylpiperidine-1-carboxylate
CID 142366186
N-[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octane-3-sulfonamide
CID 167641470
N-[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]-1-[(2-methoxyphenyl)methyl]pyrrolidine-3-sulfonamide
CID 167555981
tert-butyl 3-[amino(phenyl)methyl]piperidine-1-carboxylate
CID 102537949
N-[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]-1-(2-fluorophenyl)methanesulfonamide
CID 167569996
tert-butyl (3R)-3-(1-phenylethylamino)piperidine-1-carboxylate
CID 174899378
tert-butyl 3-(3-phenylphenyl)piperidine-1-carboxylate
CID 155788326
tert-butyl 4-[[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]sulfamoylmethyl]piperidine-1-carboxylate;2-chloro-N-[2-(6-fluoro-2-methyl-3-phenylphenyl)-2-oxoethyl]benzenesulfonamide;1-cyclohexyl-N-[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]methanesulfonamide;N-[2-[2-fluoro-3-(3-methylphenyl)phenyl]-2-oxoethyl]benzenesulfonamide;N-[2-(6-fluoro-2-methyl-3-phenylphenyl)-2-oxoethyl]ethanesulfonamide;N-[2-(2-fluoro-3-phenylphenyl)-2-oxoethyl]-3-methylbenzenesulfonamide
CID 167537589
tert-butyl (3S)-3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidine-1-carboxylate
CID 95566444

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]sulfamoyl]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-[[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]sulfamoyl]ethyl]piperidine-1-carboxylate (CID 167622587) is tert-butyl 3-[1-[[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]sulfamoyl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-[[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]sulfamoyl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-[[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]sulfamoyl]ethyl]piperidine-1-carboxylate is Cc1cc(-c2ccccc2)cc(C(=O)CNS(=O)(=O)C(C)C2CCCN(C(=O)OC(C)(C)C)C2)c1F.
What is the InChIKey of tert-butyl 3-[1-[[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]sulfamoyl]ethyl]piperidine-1-carboxylate?
The InChIKey is XZMUDWPWANXNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN2O5S/c1-18-14-22(20-10-7-6-8-11-20)15-23(25(18)28)24(31)16-29-36(33,34)19(2)21-12-9-13-30(17-21)26(32)35-27(3,4)5/h6-8,10-11,14-15,19,21,29H,9,12-13,16-17H2,1-5H3.
What are the key properties of tert-butyl 3-[1-[[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]sulfamoyl]ethyl]piperidine-1-carboxylate?
tert-butyl 3-[1-[[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]sulfamoyl]ethyl]piperidine-1-carboxylate has a molecular weight of 518.65 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-[[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]sulfamoyl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 167622587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).