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

C15H20ClNO4S — CID 2975990

IUPACethyl 1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C15H20ClNO4S/c1-2-21-15(18)13-4-3-9-17(10-13)22(19,20)11-12-5-7-14(16)8-6-12/h5-8,13H,2-4,9-11H2,1H3
InChIKeyCAEHZHBVXZQJFF-UHFFFAOYSA-N
MW345.85 g/mol
LogP2.44
Rot. Bonds5

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

ethyl 1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carboxylate (PubChem CID 2975990) has the molecular formula C15H20ClNO4S and a molecular weight of 345.85 g/mol. Its IUPAC name is ethyl 1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carboxylate
PubChem CID2975990
Molecular FormulaC15H20ClNO4S
Molecular Weight345.85 g/mol
Exact Mass345.08
IUPAC Nameethyl 1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C15H20ClNO4S/c1-2-21-15(18)13-4-3-9-17(10-13)22(19,20)11-12-5-7-14(16)8-6-12/h5-8,13H,2-4,9-11H2,1H3
InChIKeyCAEHZHBVXZQJFF-UHFFFAOYSA-N
XLogP2.44
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.85
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carboxylate (CID 2975990) is ethyl 1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1.
What is the InChIKey of ethyl 1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carboxylate?
The InChIKey is CAEHZHBVXZQJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO4S/c1-2-21-15(18)13-4-3-9-17(10-13)22(19,20)11-12-5-7-14(16)8-6-12/h5-8,13H,2-4,9-11H2,1H3.
What are the key properties of ethyl 1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carboxylate?
ethyl 1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carboxylate has a molecular weight of 345.85 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carboxylate is sourced from PubChem (CID 2975990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).