ethyl 1-(5-chloro-2-methoxyphenyl)sulfonylpiperidine-4-carboxylate

C15H20ClNO5S — CID 653663

IUPACethyl 1-(5-chloro-2-methoxyphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2OC)CC1
InChIInChI=1S/C15H20ClNO5S/c1-3-22-15(18)11-6-8-17(9-7-11)23(19,20)14-10-12(16)4-5-13(14)21-2/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyKBTOROCNNAVOAC-UHFFFAOYSA-N
MW361.85 g/mol
LogP2.31
Rot. Bonds5

About ethyl 1-(5-chloro-2-methoxyphenyl)sulfonylpiperidine-4-carboxylate

ethyl 1-(5-chloro-2-methoxyphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 653663) has the molecular formula C15H20ClNO5S and a molecular weight of 361.85 g/mol. Its IUPAC name is ethyl 1-(5-chloro-2-methoxyphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-chloro-2-methoxyphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID653663
Molecular FormulaC15H20ClNO5S
Molecular Weight361.85 g/mol
Exact Mass361.08
IUPAC Nameethyl 1-(5-chloro-2-methoxyphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2OC)CC1
InChIInChI=1S/C15H20ClNO5S/c1-3-22-15(18)11-6-8-17(9-7-11)23(19,20)14-10-12(16)4-5-13(14)21-2/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyKBTOROCNNAVOAC-UHFFFAOYSA-N
XLogP2.31
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-chloro-2-methoxyphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-(5-chloro-2-methoxyphenyl)sulfonylpiperidine-4-carboxylate (CID 653663) is ethyl 1-(5-chloro-2-methoxyphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(5-chloro-2-methoxyphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(5-chloro-2-methoxyphenyl)sulfonylpiperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2OC)CC1.
What is the InChIKey of ethyl 1-(5-chloro-2-methoxyphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is KBTOROCNNAVOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO5S/c1-3-22-15(18)11-6-8-17(9-7-11)23(19,20)14-10-12(16)4-5-13(14)21-2/h4-5,10-11H,3,6-9H2,1-2H3.
What are the key properties of ethyl 1-(5-chloro-2-methoxyphenyl)sulfonylpiperidine-4-carboxylate?
ethyl 1-(5-chloro-2-methoxyphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 361.85 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-chloro-2-methoxyphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 653663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).