ethyl 1-(5-chloro-2-methoxy-4-methylphenyl)sulfonylpiperidine-4-carboxylate

C16H22ClNO5S — CID 1258272

IUPACethyl 1-(5-chloro-2-methoxy-4-methylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2cc(Cl)c(C)cc2OC)CC1
InChIInChI=1S/C16H22ClNO5S/c1-4-23-16(19)12-5-7-18(8-6-12)24(20,21)15-10-13(17)11(2)9-14(15)22-3/h9-10,12H,4-8H2,1-3H3
InChIKeyPHEDXUZRUHNNIZ-UHFFFAOYSA-N
MW375.87 g/mol
LogP2.62
Rot. Bonds5

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

ethyl 1-(5-chloro-2-methoxy-4-methylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 1258272) has the molecular formula C16H22ClNO5S and a molecular weight of 375.87 g/mol. Its IUPAC name is ethyl 1-(5-chloro-2-methoxy-4-methylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-chloro-2-methoxy-4-methylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID1258272
Molecular FormulaC16H22ClNO5S
Molecular Weight375.87 g/mol
Exact Mass375.09
IUPAC Nameethyl 1-(5-chloro-2-methoxy-4-methylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2cc(Cl)c(C)cc2OC)CC1
InChIInChI=1S/C16H22ClNO5S/c1-4-23-16(19)12-5-7-18(8-6-12)24(20,21)15-10-13(17)11(2)9-14(15)22-3/h9-10,12H,4-8H2,1-3H3
InChIKeyPHEDXUZRUHNNIZ-UHFFFAOYSA-N
XLogP2.62
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.87
LogP ≤ 52.62
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-methoxy-4-methylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-(5-chloro-2-methoxy-4-methylphenyl)sulfonylpiperidine-4-carboxylate (CID 1258272) is ethyl 1-(5-chloro-2-methoxy-4-methylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(5-chloro-2-methoxy-4-methylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(5-chloro-2-methoxy-4-methylphenyl)sulfonylpiperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2cc(Cl)c(C)cc2OC)CC1.
What is the InChIKey of ethyl 1-(5-chloro-2-methoxy-4-methylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is PHEDXUZRUHNNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO5S/c1-4-23-16(19)12-5-7-18(8-6-12)24(20,21)15-10-13(17)11(2)9-14(15)22-3/h9-10,12H,4-8H2,1-3H3.
What are the key properties of ethyl 1-(5-chloro-2-methoxy-4-methylphenyl)sulfonylpiperidine-4-carboxylate?
ethyl 1-(5-chloro-2-methoxy-4-methylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 375.87 g/mol, XLogP of 2.62, 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-methoxy-4-methylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 1258272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).