ethyl 1-[3-[(4-bromophenyl)sulfonylamino]propanoyl]piperidine-3-carboxylate

C17H23BrN2O5S — CID 25161712

IUPACethyl 1-[3-[(4-bromophenyl)sulfonylamino]propanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CCNS(=O)(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C17H23BrN2O5S/c1-2-25-17(22)13-4-3-11-20(12-13)16(21)9-10-19-26(23,24)15-7-5-14(18)6-8-15/h5-8,13,19H,2-4,9-12H2,1H3
InChIKeyNUSZIZAIFCIXLV-UHFFFAOYSA-N
MW447.35 g/mol
LogP1.92
Rot. Bonds7

About ethyl 1-[3-[(4-bromophenyl)sulfonylamino]propanoyl]piperidine-3-carboxylate

ethyl 1-[3-[(4-bromophenyl)sulfonylamino]propanoyl]piperidine-3-carboxylate (PubChem CID 25161712) has the molecular formula C17H23BrN2O5S and a molecular weight of 447.35 g/mol. Its IUPAC name is ethyl 1-[3-[(4-bromophenyl)sulfonylamino]propanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[(4-bromophenyl)sulfonylamino]propanoyl]piperidine-3-carboxylate
PubChem CID25161712
Molecular FormulaC17H23BrN2O5S
Molecular Weight447.35 g/mol
Exact Mass446.05
IUPAC Nameethyl 1-[3-[(4-bromophenyl)sulfonylamino]propanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CCNS(=O)(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C17H23BrN2O5S/c1-2-25-17(22)13-4-3-11-20(12-13)16(21)9-10-19-26(23,24)15-7-5-14(18)6-8-15/h5-8,13,19H,2-4,9-12H2,1H3
InChIKeyNUSZIZAIFCIXLV-UHFFFAOYSA-N
XLogP1.92
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.35
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[(4-bromophenyl)sulfonylamino]propanoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[3-[(4-bromophenyl)sulfonylamino]propanoyl]piperidine-3-carboxylate (CID 25161712) is ethyl 1-[3-[(4-bromophenyl)sulfonylamino]propanoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-[(4-bromophenyl)sulfonylamino]propanoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-[(4-bromophenyl)sulfonylamino]propanoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)CCNS(=O)(=O)c2ccc(Br)cc2)C1.
What is the InChIKey of ethyl 1-[3-[(4-bromophenyl)sulfonylamino]propanoyl]piperidine-3-carboxylate?
The InChIKey is NUSZIZAIFCIXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O5S/c1-2-25-17(22)13-4-3-11-20(12-13)16(21)9-10-19-26(23,24)15-7-5-14(18)6-8-15/h5-8,13,19H,2-4,9-12H2,1H3.
What are the key properties of ethyl 1-[3-[(4-bromophenyl)sulfonylamino]propanoyl]piperidine-3-carboxylate?
ethyl 1-[3-[(4-bromophenyl)sulfonylamino]propanoyl]piperidine-3-carboxylate has a molecular weight of 447.35 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[(4-bromophenyl)sulfonylamino]propanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 25161712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).