ethyl 6-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H20ClN3O7S — CID 33496326

IUPACethyl 6-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)NC(=O)NC1
InChIInChI=1S/C21H20ClN3O7S/c1-2-31-20(27)16-11-23-21(28)24-18(16)12-32-19(26)15-5-3-4-6-17(15)25-33(29,30)14-9-7-13(22)8-10-14/h3-10,25H,2,11-12H2,1H3,(H2,23,24,28)
InChIKeyDPNXTVBXWKECKU-UHFFFAOYSA-N
MW493.93 g/mol
LogP2.43
Rot. Bonds8

About ethyl 6-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 33496326) has the molecular formula C21H20ClN3O7S and a molecular weight of 493.93 g/mol. Its IUPAC name is ethyl 6-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID33496326
Molecular FormulaC21H20ClN3O7S
Molecular Weight493.93 g/mol
Exact Mass493.07
IUPAC Nameethyl 6-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)NC(=O)NC1
InChIInChI=1S/C21H20ClN3O7S/c1-2-31-20(27)16-11-23-21(28)24-18(16)12-32-19(26)15-5-3-4-6-17(15)25-33(29,30)14-9-7-13(22)8-10-14/h3-10,25H,2,11-12H2,1H3,(H2,23,24,28)
InChIKeyDPNXTVBXWKECKU-UHFFFAOYSA-N
XLogP2.43
TPSA139.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.93
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl 6-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

[2-(4-chlorophenyl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]benzoate
CID 16521702
ethyl 6-[3-(benzenesulfonyl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 22109614
[2-oxo-2-(propylamino)ethyl] 2-[(4-chlorophenyl)sulfonylamino]benzoate
CID 2508682
ethyl 2-oxo-6-[(2,3,4-trimethoxybenzoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27912503
diethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 121041096
ethyl 5-chloro-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 139957908
ethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4-(ethoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate
CID 121041239
bis[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl] (E)-but-2-enedioate
CID 27922681
ethyl (4R)-6-[[2-(methylamino)benzoyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7542716
ethyl 6-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 35189133
ethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-3-methyl-4-(methylcarbamoyl)thiophene-2-carboxylate
CID 121041238
ethyl 2-[(4-bromo-3-methylphenyl)sulfonylamino]benzoate
CID 2696978

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 33496326) is ethyl 6-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)NC(=O)NC1.
What is the InChIKey of ethyl 6-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is DPNXTVBXWKECKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O7S/c1-2-31-20(27)16-11-23-21(28)24-18(16)12-32-19(26)15-5-3-4-6-17(15)25-33(29,30)14-9-7-13(22)8-10-14/h3-10,25H,2,11-12H2,1H3,(H2,23,24,28).
What are the key properties of ethyl 6-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 493.93 g/mol, XLogP of 2.43, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 33496326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).