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

C19H25Cl2N3O5S — CID 2938391

IUPACethyl 4-[1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)CC1
InChIInChI=1S/C19H25Cl2N3O5S/c1-2-29-19(26)23-11-9-22(10-12-23)18(25)14-5-7-24(8-6-14)30(27,28)17-13-15(20)3-4-16(17)21/h3-4,13-14H,2,5-12H2,1H3
InChIKeyQQVNCFDOIMCITQ-UHFFFAOYSA-N
MW478.40 g/mol
LogP2.69
Rot. Bonds4

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

ethyl 4-[1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate (PubChem CID 2938391) has the molecular formula C19H25Cl2N3O5S and a molecular weight of 478.40 g/mol. Its IUPAC name is ethyl 4-[1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate
PubChem CID2938391
Molecular FormulaC19H25Cl2N3O5S
Molecular Weight478.40 g/mol
Exact Mass477.09
IUPAC Nameethyl 4-[1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)CC1
InChIInChI=1S/C19H25Cl2N3O5S/c1-2-29-19(26)23-11-9-22(10-12-23)18(25)14-5-7-24(8-6-14)30(27,28)17-13-15(20)3-4-16(17)21/h3-4,13-14H,2,5-12H2,1H3
InChIKeyQQVNCFDOIMCITQ-UHFFFAOYSA-N
XLogP2.69
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.40
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate (CID 2938391) is ethyl 4-[1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)CC1.
What is the InChIKey of ethyl 4-[1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is QQVNCFDOIMCITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25Cl2N3O5S/c1-2-29-19(26)23-11-9-22(10-12-23)18(25)14-5-7-24(8-6-14)30(27,28)17-13-15(20)3-4-16(17)21/h3-4,13-14H,2,5-12H2,1H3.
What are the key properties of ethyl 4-[1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate?
ethyl 4-[1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 478.40 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 2938391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).