ethyl 2-[1-[5-(2,4-dioxo-1,3-diazinan-1-yl)naphthalen-2-yl]piperidin-4-yl]oxy-4-methylbenzenesulfonate

C28H31N3O6S — CID 175565722

IUPACethyl 2-[1-[5-(2,4-dioxo-1,3-diazinan-1-yl)naphthalen-2-yl]piperidin-4-yl]oxy-4-methylbenzenesulfonate
SMILESCCOS(=O)(=O)c1ccc(C)cc1OC1CCN(c2ccc3c(N4CCC(=O)NC4=O)cccc3c2)CC1
InChIInChI=1S/C28H31N3O6S/c1-3-36-38(34,35)26-10-7-19(2)17-25(26)37-22-11-14-30(15-12-22)21-8-9-23-20(18-21)5-4-6-24(23)31-16-13-27(32)29-28(31)33/h4-10,17-18,22H,3,11-16H2,1-2H3,(H,29,32,33)
InChIKeyTXMDAEAYSBBEKG-UHFFFAOYSA-N
MW537.64 g/mol
LogP4.37
Rot. Bonds7

About ethyl 2-[1-[5-(2,4-dioxo-1,3-diazinan-1-yl)naphthalen-2-yl]piperidin-4-yl]oxy-4-methylbenzenesulfonate

ethyl 2-[1-[5-(2,4-dioxo-1,3-diazinan-1-yl)naphthalen-2-yl]piperidin-4-yl]oxy-4-methylbenzenesulfonate (PubChem CID 175565722) has the molecular formula C28H31N3O6S and a molecular weight of 537.64 g/mol. Its IUPAC name is ethyl 2-[1-[5-(2,4-dioxo-1,3-diazinan-1-yl)naphthalen-2-yl]piperidin-4-yl]oxy-4-methylbenzenesulfonate.

Molecular Properties

Compound Nameethyl 2-[1-[5-(2,4-dioxo-1,3-diazinan-1-yl)naphthalen-2-yl]piperidin-4-yl]oxy-4-methylbenzenesulfonate
PubChem CID175565722
Molecular FormulaC28H31N3O6S
Molecular Weight537.64 g/mol
Exact Mass537.19
IUPAC Nameethyl 2-[1-[5-(2,4-dioxo-1,3-diazinan-1-yl)naphthalen-2-yl]piperidin-4-yl]oxy-4-methylbenzenesulfonate
SMILESCCOS(=O)(=O)c1ccc(C)cc1OC1CCN(c2ccc3c(N4CCC(=O)NC4=O)cccc3c2)CC1
InChIInChI=1S/C28H31N3O6S/c1-3-36-38(34,35)26-10-7-19(2)17-25(26)37-22-11-14-30(15-12-22)21-8-9-23-20(18-21)5-4-6-24(23)31-16-13-27(32)29-28(31)33/h4-10,17-18,22H,3,11-16H2,1-2H3,(H,29,32,33)
InChIKeyTXMDAEAYSBBEKG-UHFFFAOYSA-N
XLogP4.37
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.64
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[5-(2,4-dioxo-1,3-diazinan-1-yl)naphthalen-2-yl]piperidin-4-yl]oxy-4-methylbenzenesulfonate?
The IUPAC name of ethyl 2-[1-[5-(2,4-dioxo-1,3-diazinan-1-yl)naphthalen-2-yl]piperidin-4-yl]oxy-4-methylbenzenesulfonate (CID 175565722) is ethyl 2-[1-[5-(2,4-dioxo-1,3-diazinan-1-yl)naphthalen-2-yl]piperidin-4-yl]oxy-4-methylbenzenesulfonate.
What is the SMILES notation for ethyl 2-[1-[5-(2,4-dioxo-1,3-diazinan-1-yl)naphthalen-2-yl]piperidin-4-yl]oxy-4-methylbenzenesulfonate?
The canonical SMILES for ethyl 2-[1-[5-(2,4-dioxo-1,3-diazinan-1-yl)naphthalen-2-yl]piperidin-4-yl]oxy-4-methylbenzenesulfonate is CCOS(=O)(=O)c1ccc(C)cc1OC1CCN(c2ccc3c(N4CCC(=O)NC4=O)cccc3c2)CC1.
What is the InChIKey of ethyl 2-[1-[5-(2,4-dioxo-1,3-diazinan-1-yl)naphthalen-2-yl]piperidin-4-yl]oxy-4-methylbenzenesulfonate?
The InChIKey is TXMDAEAYSBBEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O6S/c1-3-36-38(34,35)26-10-7-19(2)17-25(26)37-22-11-14-30(15-12-22)21-8-9-23-20(18-21)5-4-6-24(23)31-16-13-27(32)29-28(31)33/h4-10,17-18,22H,3,11-16H2,1-2H3,(H,29,32,33).
What are the key properties of ethyl 2-[1-[5-(2,4-dioxo-1,3-diazinan-1-yl)naphthalen-2-yl]piperidin-4-yl]oxy-4-methylbenzenesulfonate?
ethyl 2-[1-[5-(2,4-dioxo-1,3-diazinan-1-yl)naphthalen-2-yl]piperidin-4-yl]oxy-4-methylbenzenesulfonate has a molecular weight of 537.64 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[5-(2,4-dioxo-1,3-diazinan-1-yl)naphthalen-2-yl]piperidin-4-yl]oxy-4-methylbenzenesulfonate is sourced from PubChem (CID 175565722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).