(4-chlorophenyl) 1-ethylsulfonylpiperidine-4-carboxylate

C14H18ClNO4S — CID 6472432

IUPAC(4-chlorophenyl) 1-ethylsulfonylpiperidine-4-carboxylate
SMILESCCS(=O)(=O)N1CCC(C(=O)Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H18ClNO4S/c1-2-21(18,19)16-9-7-11(8-10-16)14(17)20-13-5-3-12(15)4-6-13/h3-6,11H,2,7-10H2,1H3
InChIKeyFCVKEKAHWKMSNI-UHFFFAOYSA-N
MW331.82 g/mol
LogP2.31
Rot. Bonds4

About (4-chlorophenyl) 1-ethylsulfonylpiperidine-4-carboxylate

(4-chlorophenyl) 1-ethylsulfonylpiperidine-4-carboxylate (PubChem CID 6472432) has the molecular formula C14H18ClNO4S and a molecular weight of 331.82 g/mol. Its IUPAC name is (4-chlorophenyl) 1-ethylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl) 1-ethylsulfonylpiperidine-4-carboxylate
PubChem CID6472432
Molecular FormulaC14H18ClNO4S
Molecular Weight331.82 g/mol
Exact Mass331.06
IUPAC Name(4-chlorophenyl) 1-ethylsulfonylpiperidine-4-carboxylate
SMILESCCS(=O)(=O)N1CCC(C(=O)Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H18ClNO4S/c1-2-21(18,19)16-9-7-11(8-10-16)14(17)20-13-5-3-12(15)4-6-13/h3-6,11H,2,7-10H2,1H3
InChIKeyFCVKEKAHWKMSNI-UHFFFAOYSA-N
XLogP2.31
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 1-ethylsulfonylpiperidine-4-carboxylate?
The IUPAC name of (4-chlorophenyl) 1-ethylsulfonylpiperidine-4-carboxylate (CID 6472432) is (4-chlorophenyl) 1-ethylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (4-chlorophenyl) 1-ethylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for (4-chlorophenyl) 1-ethylsulfonylpiperidine-4-carboxylate is CCS(=O)(=O)N1CCC(C(=O)Oc2ccc(Cl)cc2)CC1.
What is the InChIKey of (4-chlorophenyl) 1-ethylsulfonylpiperidine-4-carboxylate?
The InChIKey is FCVKEKAHWKMSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4S/c1-2-21(18,19)16-9-7-11(8-10-16)14(17)20-13-5-3-12(15)4-6-13/h3-6,11H,2,7-10H2,1H3.
What are the key properties of (4-chlorophenyl) 1-ethylsulfonylpiperidine-4-carboxylate?
(4-chlorophenyl) 1-ethylsulfonylpiperidine-4-carboxylate has a molecular weight of 331.82 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 1-ethylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 6472432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).