ethyl 4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylbenzoate

C19H28N2O4S — CID 23605217

IUPACethyl 4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCC(N3CCCCC3)CC2)cc1
InChIInChI=1S/C19H28N2O4S/c1-2-25-19(22)16-6-8-18(9-7-16)26(23,24)21-14-10-17(11-15-21)20-12-4-3-5-13-20/h6-9,17H,2-5,10-15H2,1H3
InChIKeyGLVKCODXUGGPLE-UHFFFAOYSA-N
MW380.51 g/mol
LogP2.50
Rot. Bonds5

About ethyl 4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylbenzoate

ethyl 4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 23605217) has the molecular formula C19H28N2O4S and a molecular weight of 380.51 g/mol. Its IUPAC name is ethyl 4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Nameethyl 4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylbenzoate
PubChem CID23605217
Molecular FormulaC19H28N2O4S
Molecular Weight380.51 g/mol
Exact Mass380.18
IUPAC Nameethyl 4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCC(N3CCCCC3)CC2)cc1
InChIInChI=1S/C19H28N2O4S/c1-2-25-19(22)16-6-8-18(9-7-16)26(23,24)21-14-10-17(11-15-21)20-12-4-3-5-13-20/h6-9,17H,2-5,10-15H2,1H3
InChIKeyGLVKCODXUGGPLE-UHFFFAOYSA-N
XLogP2.50
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of ethyl 4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylbenzoate (CID 23605217) is ethyl 4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for ethyl 4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for ethyl 4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylbenzoate is CCOC(=O)c1ccc(S(=O)(=O)N2CCC(N3CCCCC3)CC2)cc1.
What is the InChIKey of ethyl 4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is GLVKCODXUGGPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4S/c1-2-25-19(22)16-6-8-18(9-7-16)26(23,24)21-14-10-17(11-15-21)20-12-4-3-5-13-20/h6-9,17H,2-5,10-15H2,1H3.
What are the key properties of ethyl 4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylbenzoate?
ethyl 4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 380.51 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 23605217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).