ethyl 1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidine-3-carboxylate

C16H22ClNO4S — CID 3856614

IUPACethyl 1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)c2cc(C)c(Cl)cc2C)C1
InChIInChI=1S/C16H22ClNO4S/c1-4-22-16(19)13-6-5-7-18(10-13)23(20,21)15-9-11(2)14(17)8-12(15)3/h8-9,13H,4-7,10H2,1-3H3
InChIKeyMJXJCYIIKNYJQC-UHFFFAOYSA-N
MW359.88 g/mol
LogP2.92
Rot. Bonds4

About ethyl 1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidine-3-carboxylate

ethyl 1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidine-3-carboxylate (PubChem CID 3856614) has the molecular formula C16H22ClNO4S and a molecular weight of 359.88 g/mol. Its IUPAC name is ethyl 1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidine-3-carboxylate
PubChem CID3856614
Molecular FormulaC16H22ClNO4S
Molecular Weight359.88 g/mol
Exact Mass359.10
IUPAC Nameethyl 1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)c2cc(C)c(Cl)cc2C)C1
InChIInChI=1S/C16H22ClNO4S/c1-4-22-16(19)13-6-5-7-18(10-13)23(20,21)15-9-11(2)14(17)8-12(15)3/h8-9,13H,4-7,10H2,1-3H3
InChIKeyMJXJCYIIKNYJQC-UHFFFAOYSA-N
XLogP2.92
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl 1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidine-3-carboxylate (CID 3856614) is ethyl 1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidine-3-carboxylate is CCOC(=O)C1CCCN(S(=O)(=O)c2cc(C)c(Cl)cc2C)C1.
What is the InChIKey of ethyl 1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidine-3-carboxylate?
The InChIKey is MJXJCYIIKNYJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO4S/c1-4-22-16(19)13-6-5-7-18(10-13)23(20,21)15-9-11(2)14(17)8-12(15)3/h8-9,13H,4-7,10H2,1-3H3.
What are the key properties of ethyl 1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidine-3-carboxylate?
ethyl 1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidine-3-carboxylate has a molecular weight of 359.88 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 3856614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).