ethyl 4-(1-propylsulfonylpiperidine-3-carbonyl)piperazine-1-carboxylate

C16H29N3O5S — CID 3245768

IUPACethyl 4-(1-propylsulfonylpiperidine-3-carbonyl)piperazine-1-carboxylate
SMILESCCCS(=O)(=O)N1CCCC(C(=O)N2CCN(C(=O)OCC)CC2)C1
InChIInChI=1S/C16H29N3O5S/c1-3-12-25(22,23)19-7-5-6-14(13-19)15(20)17-8-10-18(11-9-17)16(21)24-4-2/h14H,3-13H2,1-2H3
InChIKeyNJSQBORPWAXBHO-UHFFFAOYSA-N
MW375.49 g/mol
LogP0.74
Rot. Bonds5

About ethyl 4-(1-propylsulfonylpiperidine-3-carbonyl)piperazine-1-carboxylate

ethyl 4-(1-propylsulfonylpiperidine-3-carbonyl)piperazine-1-carboxylate (PubChem CID 3245768) has the molecular formula C16H29N3O5S and a molecular weight of 375.49 g/mol. Its IUPAC name is ethyl 4-(1-propylsulfonylpiperidine-3-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1-propylsulfonylpiperidine-3-carbonyl)piperazine-1-carboxylate
PubChem CID3245768
Molecular FormulaC16H29N3O5S
Molecular Weight375.49 g/mol
Exact Mass375.18
IUPAC Nameethyl 4-(1-propylsulfonylpiperidine-3-carbonyl)piperazine-1-carboxylate
SMILESCCCS(=O)(=O)N1CCCC(C(=O)N2CCN(C(=O)OCC)CC2)C1
InChIInChI=1S/C16H29N3O5S/c1-3-12-25(22,23)19-7-5-6-14(13-19)15(20)17-8-10-18(11-9-17)16(21)24-4-2/h14H,3-13H2,1-2H3
InChIKeyNJSQBORPWAXBHO-UHFFFAOYSA-N
XLogP0.74
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-propylsulfonylpiperidine-3-carbonyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(1-propylsulfonylpiperidine-3-carbonyl)piperazine-1-carboxylate (CID 3245768) is ethyl 4-(1-propylsulfonylpiperidine-3-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(1-propylsulfonylpiperidine-3-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(1-propylsulfonylpiperidine-3-carbonyl)piperazine-1-carboxylate is CCCS(=O)(=O)N1CCCC(C(=O)N2CCN(C(=O)OCC)CC2)C1.
What is the InChIKey of ethyl 4-(1-propylsulfonylpiperidine-3-carbonyl)piperazine-1-carboxylate?
The InChIKey is NJSQBORPWAXBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O5S/c1-3-12-25(22,23)19-7-5-6-14(13-19)15(20)17-8-10-18(11-9-17)16(21)24-4-2/h14H,3-13H2,1-2H3.
What are the key properties of ethyl 4-(1-propylsulfonylpiperidine-3-carbonyl)piperazine-1-carboxylate?
ethyl 4-(1-propylsulfonylpiperidine-3-carbonyl)piperazine-1-carboxylate has a molecular weight of 375.49 g/mol, XLogP of 0.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-propylsulfonylpiperidine-3-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 3245768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).