ethyl 3-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]benzoate

C14H15N3O6S — CID 3237623

IUPACethyl 3-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]benzoate
SMILESCCOC(=O)c1cccc(NS(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)c1
InChIInChI=1S/C14H15N3O6S/c1-3-23-13(19)9-5-4-6-10(7-9)17-24(21,22)11-8(2)15-14(20)16-12(11)18/h4-7,17H,3H2,1-2H3,(H2,15,16,18,20)
InChIKeyPOBAGZNPJVIKGO-UHFFFAOYSA-N
MW353.36 g/mol
LogP0.35
Rot. Bonds5

About ethyl 3-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]benzoate

ethyl 3-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]benzoate (PubChem CID 3237623) has the molecular formula C14H15N3O6S and a molecular weight of 353.36 g/mol. Its IUPAC name is ethyl 3-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]benzoate
PubChem CID3237623
Molecular FormulaC14H15N3O6S
Molecular Weight353.36 g/mol
Exact Mass353.07
IUPAC Nameethyl 3-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]benzoate
SMILESCCOC(=O)c1cccc(NS(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)c1
InChIInChI=1S/C14H15N3O6S/c1-3-23-13(19)9-5-4-6-10(7-9)17-24(21,22)11-8(2)15-14(20)16-12(11)18/h4-7,17H,3H2,1-2H3,(H2,15,16,18,20)
InChIKeyPOBAGZNPJVIKGO-UHFFFAOYSA-N
XLogP0.35
TPSA138.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]benzoate with MolForge

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Related Compounds

Tricaine Methanesulfonate
CID 261501
Methyl 3-methanesulfonamidobenzoate
CID 2806372
Metacaine
CID 13454
Ethyl 3-[(benzylsulfonyl)amino]benzoate
CID 670317
Ethyl 3-({[4-(acetylamino)phenyl]sulfonyl}amino)benzoate
CID 1346476
[2-(Tert-butylcarbamoylamino)-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 2085343
2-[(Ethylcarbamoyl)amino]-2-oxoethyl 3-(2-phenylethenesulfonamido)benzoate
CID 2126895
[2-(carbamoylamino)-2-oxoethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate
CID 2113711
Methyl 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonylamino]benzoate
CID 5310593
Ethyl 4-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)sulfonylamino]benzoate
CID 16654009
ethyl 3-[(6-hydroxy-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]benzoate
CID 16654011
Ethyl 4-(1,3,6-trimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonamido)benzoate
CID 5310440

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]benzoate?
The IUPAC name of ethyl 3-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]benzoate (CID 3237623) is ethyl 3-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]benzoate.
What is the SMILES notation for ethyl 3-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]benzoate?
The canonical SMILES for ethyl 3-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]benzoate is CCOC(=O)c1cccc(NS(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)c1.
What is the InChIKey of ethyl 3-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]benzoate?
The InChIKey is POBAGZNPJVIKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O6S/c1-3-23-13(19)9-5-4-6-10(7-9)17-24(21,22)11-8(2)15-14(20)16-12(11)18/h4-7,17H,3H2,1-2H3,(H2,15,16,18,20).
What are the key properties of ethyl 3-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]benzoate?
ethyl 3-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]benzoate has a molecular weight of 353.36 g/mol, XLogP of 0.35, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]benzoate is sourced from PubChem (CID 3237623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).