ethyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate

C16H23NO4S — CID 1090993

IUPACethyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C16H23NO4S/c1-4-21-16(18)14-7-9-17(10-8-14)22(19,20)15-6-5-12(2)13(3)11-15/h5-6,11,14H,4,7-10H2,1-3H3
InChIKeyNECKYNQVUKQFAZ-UHFFFAOYSA-N
MW325.43 g/mol
LogP2.27
Rot. Bonds4

About ethyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate

ethyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 1090993) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is ethyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID1090993
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Nameethyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C16H23NO4S/c1-4-21-16(18)14-7-9-17(10-8-14)22(19,20)15-6-5-12(2)13(3)11-15/h5-6,11,14H,4,7-10H2,1-3H3
InChIKeyNECKYNQVUKQFAZ-UHFFFAOYSA-N
XLogP2.27
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate (CID 1090993) is ethyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1.
What is the InChIKey of ethyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is NECKYNQVUKQFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-4-21-16(18)14-7-9-17(10-8-14)22(19,20)15-6-5-12(2)13(3)11-15/h5-6,11,14H,4,7-10H2,1-3H3.
What are the key properties of ethyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
ethyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 325.43 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 1090993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).