ethyl 4-[(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)sulfonylamino]benzoate

C16H19N3O6S — CID 5310440

IUPACethyl 4-[(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)sulfonylamino]benzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)c2c(C)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C16H19N3O6S/c1-5-25-15(21)11-6-8-12(9-7-11)17-26(23,24)13-10(2)18(3)16(22)19(4)14(13)20/h6-9,17H,5H2,1-4H3
InChIKeyJWSVVUWOOJTXJB-UHFFFAOYSA-N
MW381.41 g/mol
LogP0.37
Rot. Bonds5

About ethyl 4-[(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)sulfonylamino]benzoate

ethyl 4-[(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)sulfonylamino]benzoate (PubChem CID 5310440) has the molecular formula C16H19N3O6S and a molecular weight of 381.41 g/mol. Its IUPAC name is ethyl 4-[(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)sulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)sulfonylamino]benzoate
PubChem CID5310440
Molecular FormulaC16H19N3O6S
Molecular Weight381.41 g/mol
Exact Mass381.10
IUPAC Nameethyl 4-[(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)sulfonylamino]benzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)c2c(C)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C16H19N3O6S/c1-5-25-15(21)11-6-8-12(9-7-11)17-26(23,24)13-10(2)18(3)16(22)19(4)14(13)20/h6-9,17H,5H2,1-4H3
InChIKeyJWSVVUWOOJTXJB-UHFFFAOYSA-N
XLogP0.37
TPSA116.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)sulfonylamino]benzoate?
The IUPAC name of ethyl 4-[(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)sulfonylamino]benzoate (CID 5310440) is ethyl 4-[(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)sulfonylamino]benzoate.
What is the SMILES notation for ethyl 4-[(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)sulfonylamino]benzoate?
The canonical SMILES for ethyl 4-[(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)sulfonylamino]benzoate is CCOC(=O)c1ccc(NS(=O)(=O)c2c(C)n(C)c(=O)n(C)c2=O)cc1.
What is the InChIKey of ethyl 4-[(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)sulfonylamino]benzoate?
The InChIKey is JWSVVUWOOJTXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O6S/c1-5-25-15(21)11-6-8-12(9-7-11)17-26(23,24)13-10(2)18(3)16(22)19(4)14(13)20/h6-9,17H,5H2,1-4H3.
What are the key properties of ethyl 4-[(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)sulfonylamino]benzoate?
ethyl 4-[(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)sulfonylamino]benzoate has a molecular weight of 381.41 g/mol, XLogP of 0.37, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)sulfonylamino]benzoate is sourced from PubChem (CID 5310440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).