ethyl 4-(4-cyclopentylpiperazin-1-yl)sulfonylbenzoate

C18H26N2O4S — CID 1460022

IUPACethyl 4-(4-cyclopentylpiperazin-1-yl)sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(C3CCCC3)CC2)cc1
InChIInChI=1S/C18H26N2O4S/c1-2-24-18(21)15-7-9-17(10-8-15)25(22,23)20-13-11-19(12-14-20)16-5-3-4-6-16/h7-10,16H,2-6,11-14H2,1H3
InChIKeyVWIUYOYROVDITO-UHFFFAOYSA-N
MW366.48 g/mol
LogP2.11
Rot. Bonds5

About ethyl 4-(4-cyclopentylpiperazin-1-yl)sulfonylbenzoate

ethyl 4-(4-cyclopentylpiperazin-1-yl)sulfonylbenzoate (PubChem CID 1460022) has the molecular formula C18H26N2O4S and a molecular weight of 366.48 g/mol. Its IUPAC name is ethyl 4-(4-cyclopentylpiperazin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Nameethyl 4-(4-cyclopentylpiperazin-1-yl)sulfonylbenzoate
PubChem CID1460022
Molecular FormulaC18H26N2O4S
Molecular Weight366.48 g/mol
Exact Mass366.16
IUPAC Nameethyl 4-(4-cyclopentylpiperazin-1-yl)sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(C3CCCC3)CC2)cc1
InChIInChI=1S/C18H26N2O4S/c1-2-24-18(21)15-7-9-17(10-8-15)25(22,23)20-13-11-19(12-14-20)16-5-3-4-6-16/h7-10,16H,2-6,11-14H2,1H3
InChIKeyVWIUYOYROVDITO-UHFFFAOYSA-N
XLogP2.11
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-cyclopentylpiperazin-1-yl)sulfonylbenzoate?
The IUPAC name of ethyl 4-(4-cyclopentylpiperazin-1-yl)sulfonylbenzoate (CID 1460022) is ethyl 4-(4-cyclopentylpiperazin-1-yl)sulfonylbenzoate.
What is the SMILES notation for ethyl 4-(4-cyclopentylpiperazin-1-yl)sulfonylbenzoate?
The canonical SMILES for ethyl 4-(4-cyclopentylpiperazin-1-yl)sulfonylbenzoate is CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C3CCCC3)CC2)cc1.
What is the InChIKey of ethyl 4-(4-cyclopentylpiperazin-1-yl)sulfonylbenzoate?
The InChIKey is VWIUYOYROVDITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4S/c1-2-24-18(21)15-7-9-17(10-8-15)25(22,23)20-13-11-19(12-14-20)16-5-3-4-6-16/h7-10,16H,2-6,11-14H2,1H3.
What are the key properties of ethyl 4-(4-cyclopentylpiperazin-1-yl)sulfonylbenzoate?
ethyl 4-(4-cyclopentylpiperazin-1-yl)sulfonylbenzoate has a molecular weight of 366.48 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-cyclopentylpiperazin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 1460022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).