ethyl 4-[1-(benzenesulfonyl)piperidine-3-carbonyl]piperazine-1-carboxylate

C19H27N3O5S — CID 2972029

IUPACethyl 4-[1-(benzenesulfonyl)piperidine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)CC1
InChIInChI=1S/C19H27N3O5S/c1-2-27-19(24)21-13-11-20(12-14-21)18(23)16-7-6-10-22(15-16)28(25,26)17-8-4-3-5-9-17/h3-5,8-9,16H,2,6-7,10-15H2,1H3
InChIKeyMNYGOWWLHKBCNU-UHFFFAOYSA-N
MW409.51 g/mol
LogP1.39
Rot. Bonds4

About ethyl 4-[1-(benzenesulfonyl)piperidine-3-carbonyl]piperazine-1-carboxylate

ethyl 4-[1-(benzenesulfonyl)piperidine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 2972029) has the molecular formula C19H27N3O5S and a molecular weight of 409.51 g/mol. Its IUPAC name is ethyl 4-[1-(benzenesulfonyl)piperidine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(benzenesulfonyl)piperidine-3-carbonyl]piperazine-1-carboxylate
PubChem CID2972029
Molecular FormulaC19H27N3O5S
Molecular Weight409.51 g/mol
Exact Mass409.17
IUPAC Nameethyl 4-[1-(benzenesulfonyl)piperidine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)CC1
InChIInChI=1S/C19H27N3O5S/c1-2-27-19(24)21-13-11-20(12-14-21)18(23)16-7-6-10-22(15-16)28(25,26)17-8-4-3-5-9-17/h3-5,8-9,16H,2,6-7,10-15H2,1H3
InChIKeyMNYGOWWLHKBCNU-UHFFFAOYSA-N
XLogP1.39
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(benzenesulfonyl)piperidine-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-(benzenesulfonyl)piperidine-3-carbonyl]piperazine-1-carboxylate (CID 2972029) is ethyl 4-[1-(benzenesulfonyl)piperidine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-(benzenesulfonyl)piperidine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-(benzenesulfonyl)piperidine-3-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)CC1.
What is the InChIKey of ethyl 4-[1-(benzenesulfonyl)piperidine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is MNYGOWWLHKBCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O5S/c1-2-27-19(24)21-13-11-20(12-14-21)18(23)16-7-6-10-22(15-16)28(25,26)17-8-4-3-5-9-17/h3-5,8-9,16H,2,6-7,10-15H2,1H3.
What are the key properties of ethyl 4-[1-(benzenesulfonyl)piperidine-3-carbonyl]piperazine-1-carboxylate?
ethyl 4-[1-(benzenesulfonyl)piperidine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 409.51 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(benzenesulfonyl)piperidine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 2972029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).