ethyl 1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxylate

C14H17Cl2NO4S — CID 1120778

IUPACethyl 1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C14H17Cl2NO4S/c1-2-21-14(18)10-5-7-17(8-6-10)22(19,20)13-9-11(15)3-4-12(13)16/h3-4,9-10H,2,5-8H2,1H3
InChIKeyIIRQJCNBRBXAQR-UHFFFAOYSA-N
MW366.27 g/mol
LogP2.96
Rot. Bonds4

About ethyl 1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxylate

ethyl 1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 1120778) has the molecular formula C14H17Cl2NO4S and a molecular weight of 366.27 g/mol. Its IUPAC name is ethyl 1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID1120778
Molecular FormulaC14H17Cl2NO4S
Molecular Weight366.27 g/mol
Exact Mass365.03
IUPAC Nameethyl 1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C14H17Cl2NO4S/c1-2-21-14(18)10-5-7-17(8-6-10)22(19,20)13-9-11(15)3-4-12(13)16/h3-4,9-10H,2,5-8H2,1H3
InChIKeyIIRQJCNBRBXAQR-UHFFFAOYSA-N
XLogP2.96
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.27
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxylate (CID 1120778) is ethyl 1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1.
What is the InChIKey of ethyl 1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is IIRQJCNBRBXAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO4S/c1-2-21-14(18)10-5-7-17(8-6-10)22(19,20)13-9-11(15)3-4-12(13)16/h3-4,9-10H,2,5-8H2,1H3.
What are the key properties of ethyl 1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxylate?
ethyl 1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 366.27 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 1120778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).