ethyl 4-[1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate

C21H31N3O7S — CID 2963991

IUPACethyl 4-[1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3cc(OC)ccc3OC)CC2)CC1
InChIInChI=1S/C21H31N3O7S/c1-4-31-21(26)23-13-11-22(12-14-23)20(25)16-7-9-24(10-8-16)32(27,28)19-15-17(29-2)5-6-18(19)30-3/h5-6,15-16H,4,7-14H2,1-3H3
InChIKeyZWMAURVPJVSCOZ-UHFFFAOYSA-N
MW469.56 g/mol
LogP1.41
Rot. Bonds6

About ethyl 4-[1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate

ethyl 4-[1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate (PubChem CID 2963991) has the molecular formula C21H31N3O7S and a molecular weight of 469.56 g/mol. Its IUPAC name is ethyl 4-[1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate
PubChem CID2963991
Molecular FormulaC21H31N3O7S
Molecular Weight469.56 g/mol
Exact Mass469.19
IUPAC Nameethyl 4-[1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3cc(OC)ccc3OC)CC2)CC1
InChIInChI=1S/C21H31N3O7S/c1-4-31-21(26)23-13-11-22(12-14-23)20(25)16-7-9-24(10-8-16)32(27,28)19-15-17(29-2)5-6-18(19)30-3/h5-6,15-16H,4,7-14H2,1-3H3
InChIKeyZWMAURVPJVSCOZ-UHFFFAOYSA-N
XLogP1.41
TPSA105.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate (CID 2963991) is ethyl 4-[1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3cc(OC)ccc3OC)CC2)CC1.
What is the InChIKey of ethyl 4-[1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is ZWMAURVPJVSCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O7S/c1-4-31-21(26)23-13-11-22(12-14-23)20(25)16-7-9-24(10-8-16)32(27,28)19-15-17(29-2)5-6-18(19)30-3/h5-6,15-16H,4,7-14H2,1-3H3.
What are the key properties of ethyl 4-[1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate?
ethyl 4-[1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 469.56 g/mol, XLogP of 1.41, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 2963991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).