ethyl 2-(butylsulfonylamino)-3-[1-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]piperidin-4-yl]propanoate

C25H41N5O5S — CID 18918596

IUPACethyl 2-(butylsulfonylamino)-3-[1-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]piperidin-4-yl]propanoate
SMILESCCCCS(=O)(=O)NC(CC1CCN(C(=O)CN2CCN(c3ccncc3)CC2)CC1)C(=O)OCC
InChIInChI=1S/C25H41N5O5S/c1-3-5-18-36(33,34)27-23(25(32)35-4-2)19-21-8-12-30(13-9-21)24(31)20-28-14-16-29(17-15-28)22-6-10-26-11-7-22/h6-7,10-11,21,23,27H,3-5,8-9,12-20H2,1-2H3
InChIKeyQBNSIRFAGLMYNH-UHFFFAOYSA-N
MW523.70 g/mol
LogP1.48
Rot. Bonds12

About ethyl 2-(butylsulfonylamino)-3-[1-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]piperidin-4-yl]propanoate

ethyl 2-(butylsulfonylamino)-3-[1-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]piperidin-4-yl]propanoate (PubChem CID 18918596) has the molecular formula C25H41N5O5S and a molecular weight of 523.70 g/mol. Its IUPAC name is ethyl 2-(butylsulfonylamino)-3-[1-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]piperidin-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-(butylsulfonylamino)-3-[1-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]piperidin-4-yl]propanoate
PubChem CID18918596
Molecular FormulaC25H41N5O5S
Molecular Weight523.70 g/mol
Exact Mass523.28
IUPAC Nameethyl 2-(butylsulfonylamino)-3-[1-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]piperidin-4-yl]propanoate
SMILESCCCCS(=O)(=O)NC(CC1CCN(C(=O)CN2CCN(c3ccncc3)CC2)CC1)C(=O)OCC
InChIInChI=1S/C25H41N5O5S/c1-3-5-18-36(33,34)27-23(25(32)35-4-2)19-21-8-12-30(13-9-21)24(31)20-28-14-16-29(17-15-28)22-6-10-26-11-7-22/h6-7,10-11,21,23,27H,3-5,8-9,12-20H2,1-2H3
InChIKeyQBNSIRFAGLMYNH-UHFFFAOYSA-N
XLogP1.48
TPSA112.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.70
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(butylsulfonylamino)-3-[1-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]piperidin-4-yl]propanoate?
The IUPAC name of ethyl 2-(butylsulfonylamino)-3-[1-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]piperidin-4-yl]propanoate (CID 18918596) is ethyl 2-(butylsulfonylamino)-3-[1-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]piperidin-4-yl]propanoate.
What is the SMILES notation for ethyl 2-(butylsulfonylamino)-3-[1-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]piperidin-4-yl]propanoate?
The canonical SMILES for ethyl 2-(butylsulfonylamino)-3-[1-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]piperidin-4-yl]propanoate is CCCCS(=O)(=O)NC(CC1CCN(C(=O)CN2CCN(c3ccncc3)CC2)CC1)C(=O)OCC.
What is the InChIKey of ethyl 2-(butylsulfonylamino)-3-[1-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]piperidin-4-yl]propanoate?
The InChIKey is QBNSIRFAGLMYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N5O5S/c1-3-5-18-36(33,34)27-23(25(32)35-4-2)19-21-8-12-30(13-9-21)24(31)20-28-14-16-29(17-15-28)22-6-10-26-11-7-22/h6-7,10-11,21,23,27H,3-5,8-9,12-20H2,1-2H3.
What are the key properties of ethyl 2-(butylsulfonylamino)-3-[1-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]piperidin-4-yl]propanoate?
ethyl 2-(butylsulfonylamino)-3-[1-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]piperidin-4-yl]propanoate has a molecular weight of 523.70 g/mol, XLogP of 1.48, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(butylsulfonylamino)-3-[1-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]piperidin-4-yl]propanoate is sourced from PubChem (CID 18918596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).