ethyl 4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylpiperazine-1-carboxylate

C19H35N5O5S — CID 55860149

IUPACethyl 4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)CC1
InChIInChI=1S/C19H35N5O5S/c1-2-29-19(26)22-11-15-24(16-12-22)30(27,28)23-13-9-20(10-14-23)17-18(25)21-7-5-3-4-6-8-21/h2-17H2,1H3
InChIKeyCPPFFTIQTPIOHY-UHFFFAOYSA-N
MW445.59 g/mol
LogP0.03
Rot. Bonds5

About ethyl 4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylpiperazine-1-carboxylate

ethyl 4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylpiperazine-1-carboxylate (PubChem CID 55860149) has the molecular formula C19H35N5O5S and a molecular weight of 445.59 g/mol. Its IUPAC name is ethyl 4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylpiperazine-1-carboxylate
PubChem CID55860149
Molecular FormulaC19H35N5O5S
Molecular Weight445.59 g/mol
Exact Mass445.24
IUPAC Nameethyl 4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)CC1
InChIInChI=1S/C19H35N5O5S/c1-2-29-19(26)22-11-15-24(16-12-22)30(27,28)23-13-9-20(10-14-23)17-18(25)21-7-5-3-4-6-8-21/h2-17H2,1H3
InChIKeyCPPFFTIQTPIOHY-UHFFFAOYSA-N
XLogP0.03
TPSA93.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylpiperazine-1-carboxylate with MolForge

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Related Compounds

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CID 107877747

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylpiperazine-1-carboxylate (CID 55860149) is ethyl 4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)CC1.
What is the InChIKey of ethyl 4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylpiperazine-1-carboxylate?
The InChIKey is CPPFFTIQTPIOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5O5S/c1-2-29-19(26)22-11-15-24(16-12-22)30(27,28)23-13-9-20(10-14-23)17-18(25)21-7-5-3-4-6-8-21/h2-17H2,1H3.
What are the key properties of ethyl 4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylpiperazine-1-carboxylate?
ethyl 4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylpiperazine-1-carboxylate has a molecular weight of 445.59 g/mol, XLogP of 0.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 55860149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).