ethyl 1-[(2R)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate

C23H27BrN2O5S — CID 92698380

IUPACethyl 1-[(2R)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C23H27BrN2O5S/c1-2-31-23(28)18-12-14-26(15-13-18)22(27)21(16-17-6-4-3-5-7-17)25-32(29,30)20-10-8-19(24)9-11-20/h3-11,18,21,25H,2,12-16H2,1H3/t21-/m1/s1
InChIKeyVQJVBXSXALRYQK-OAQYLSRUSA-N
MW523.45 g/mol
LogP3.14
Rot. Bonds8

About ethyl 1-[(2R)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate

ethyl 1-[(2R)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate (PubChem CID 92698380) has the molecular formula C23H27BrN2O5S and a molecular weight of 523.45 g/mol. Its IUPAC name is ethyl 1-[(2R)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2R)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate
PubChem CID92698380
Molecular FormulaC23H27BrN2O5S
Molecular Weight523.45 g/mol
Exact Mass522.08
IUPAC Nameethyl 1-[(2R)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C23H27BrN2O5S/c1-2-31-23(28)18-12-14-26(15-13-18)22(27)21(16-17-6-4-3-5-7-17)25-32(29,30)20-10-8-19(24)9-11-20/h3-11,18,21,25H,2,12-16H2,1H3/t21-/m1/s1
InChIKeyVQJVBXSXALRYQK-OAQYLSRUSA-N
XLogP3.14
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.45
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]piperidine-4-carboxylate
CID 30142685
ethyl 1-[2-(benzenesulfonamido)-3-phenylpropanoyl]piperidine-4-carboxylate
CID 43888842
ethyl 1-[(2S)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate
CID 30143541
ethyl 1-[(2S)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate
CID 30144014
ethyl 1-[(2S)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate
CID 92665468
ethyl 1-[2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-3-carboxylate
CID 42701581
1-[(2S)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxamide
CID 30144017
ethyl 1-[(2S)-2-(naphthalen-2-ylsulfonylamino)-4-oxo-4-phenylmethoxybutanoyl]piperidine-4-carboxylate
CID 10460272
N-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide
CID 43889147
1-[(2R)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxamide
CID 30143781
2-[[1-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 3399640
4-bromo-N-[1-(2,6-dimethylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 50740373

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2R)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(2R)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate (CID 92698380) is ethyl 1-[(2R)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2R)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(2R)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of ethyl 1-[(2R)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate?
The InChIKey is VQJVBXSXALRYQK-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H27BrN2O5S/c1-2-31-23(28)18-12-14-26(15-13-18)22(27)21(16-17-6-4-3-5-7-17)25-32(29,30)20-10-8-19(24)9-11-20/h3-11,18,21,25H,2,12-16H2,1H3/t21-/m1/s1.
What are the key properties of ethyl 1-[(2R)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate?
ethyl 1-[(2R)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate has a molecular weight of 523.45 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2R)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 92698380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).