ethyl 4-[(4-acetamido-3-chlorophenyl)sulfonylamino]piperidine-1-carboxylate

C16H22ClN3O5S — CID 2812649

IUPACethyl 4-[(4-acetamido-3-chlorophenyl)sulfonylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(C)=O)c(Cl)c2)CC1
InChIInChI=1S/C16H22ClN3O5S/c1-3-25-16(22)20-8-6-12(7-9-20)19-26(23,24)13-4-5-15(14(17)10-13)18-11(2)21/h4-5,10,12,19H,3,6-9H2,1-2H3,(H,18,21)
InChIKeyUBNZXLXIARFENG-UHFFFAOYSA-N
MW403.89 g/mol
LogP2.20
Rot. Bonds5

About ethyl 4-[(4-acetamido-3-chlorophenyl)sulfonylamino]piperidine-1-carboxylate

ethyl 4-[(4-acetamido-3-chlorophenyl)sulfonylamino]piperidine-1-carboxylate (PubChem CID 2812649) has the molecular formula C16H22ClN3O5S and a molecular weight of 403.89 g/mol. Its IUPAC name is ethyl 4-[(4-acetamido-3-chlorophenyl)sulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-acetamido-3-chlorophenyl)sulfonylamino]piperidine-1-carboxylate
PubChem CID2812649
Molecular FormulaC16H22ClN3O5S
Molecular Weight403.89 g/mol
Exact Mass403.10
IUPAC Nameethyl 4-[(4-acetamido-3-chlorophenyl)sulfonylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(C)=O)c(Cl)c2)CC1
InChIInChI=1S/C16H22ClN3O5S/c1-3-25-16(22)20-8-6-12(7-9-20)19-26(23,24)13-4-5-15(14(17)10-13)18-11(2)21/h4-5,10,12,19H,3,6-9H2,1-2H3,(H,18,21)
InChIKeyUBNZXLXIARFENG-UHFFFAOYSA-N
XLogP2.20
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-acetamido-3-chlorophenyl)sulfonylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(4-acetamido-3-chlorophenyl)sulfonylamino]piperidine-1-carboxylate (CID 2812649) is ethyl 4-[(4-acetamido-3-chlorophenyl)sulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(4-acetamido-3-chlorophenyl)sulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(4-acetamido-3-chlorophenyl)sulfonylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(C)=O)c(Cl)c2)CC1.
What is the InChIKey of ethyl 4-[(4-acetamido-3-chlorophenyl)sulfonylamino]piperidine-1-carboxylate?
The InChIKey is UBNZXLXIARFENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O5S/c1-3-25-16(22)20-8-6-12(7-9-20)19-26(23,24)13-4-5-15(14(17)10-13)18-11(2)21/h4-5,10,12,19H,3,6-9H2,1-2H3,(H,18,21).
What are the key properties of ethyl 4-[(4-acetamido-3-chlorophenyl)sulfonylamino]piperidine-1-carboxylate?
ethyl 4-[(4-acetamido-3-chlorophenyl)sulfonylamino]piperidine-1-carboxylate has a molecular weight of 403.89 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-acetamido-3-chlorophenyl)sulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 2812649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).