ethyl 4-[1-(4-ethoxyphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate

C21H31N3O6S — CID 2989187

IUPACethyl 4-[1-(4-ethoxyphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CCCN(S(=O)(=O)c3ccc(OCC)cc3)C2)CC1
InChIInChI=1S/C21H31N3O6S/c1-3-29-18-7-9-19(10-8-18)31(27,28)24-11-5-6-17(16-24)20(25)22-12-14-23(15-13-22)21(26)30-4-2/h7-10,17H,3-6,11-16H2,1-2H3
InChIKeyFJSYKLHDWWLZAN-UHFFFAOYSA-N
MW453.56 g/mol
LogP1.79
Rot. Bonds6

About ethyl 4-[1-(4-ethoxyphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate

ethyl 4-[1-(4-ethoxyphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 2989187) has the molecular formula C21H31N3O6S and a molecular weight of 453.56 g/mol. Its IUPAC name is ethyl 4-[1-(4-ethoxyphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(4-ethoxyphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate
PubChem CID2989187
Molecular FormulaC21H31N3O6S
Molecular Weight453.56 g/mol
Exact Mass453.19
IUPAC Nameethyl 4-[1-(4-ethoxyphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CCCN(S(=O)(=O)c3ccc(OCC)cc3)C2)CC1
InChIInChI=1S/C21H31N3O6S/c1-3-29-18-7-9-19(10-8-18)31(27,28)24-11-5-6-17(16-24)20(25)22-12-14-23(15-13-22)21(26)30-4-2/h7-10,17H,3-6,11-16H2,1-2H3
InChIKeyFJSYKLHDWWLZAN-UHFFFAOYSA-N
XLogP1.79
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

CID 717180
CID 717180
CID 1078633
CID 1078633
CID 4095236
CID 4095236
CID 645701
CID 645701
CID 848330
CID 848330
CID 2904830
CID 2904830
CID 2963991
CID 2963991
CID 2974580
CID 2974580
CID 2982288
CID 2982288
CID 2984873
CID 2984873
CID 3162879
CID 3162879
CID 3243748
CID 3243748

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(4-ethoxyphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-(4-ethoxyphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate (CID 2989187) is ethyl 4-[1-(4-ethoxyphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-(4-ethoxyphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-(4-ethoxyphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C2CCCN(S(=O)(=O)c3ccc(OCC)cc3)C2)CC1.
What is the InChIKey of ethyl 4-[1-(4-ethoxyphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is FJSYKLHDWWLZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O6S/c1-3-29-18-7-9-19(10-8-18)31(27,28)24-11-5-6-17(16-24)20(25)22-12-14-23(15-13-22)21(26)30-4-2/h7-10,17H,3-6,11-16H2,1-2H3.
What are the key properties of ethyl 4-[1-(4-ethoxyphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate?
ethyl 4-[1-(4-ethoxyphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 453.56 g/mol, XLogP of 1.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(4-ethoxyphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 2989187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).