methyl 2-[(5-chloro-2-ethylsulfonylpyrimidine-4-carbonyl)-methylamino]benzoate

C16H16ClN3O5S — CID 19245754

IUPACmethyl 2-[(5-chloro-2-ethylsulfonylpyrimidine-4-carbonyl)-methylamino]benzoate
SMILESCCS(=O)(=O)c1ncc(Cl)c(C(=O)N(C)c2ccccc2C(=O)OC)n1
InChIInChI=1S/C16H16ClN3O5S/c1-4-26(23,24)16-18-9-11(17)13(19-16)14(21)20(2)12-8-6-5-7-10(12)15(22)25-3/h5-9H,4H2,1-3H3
InChIKeyBEHAOJOAQBKSDT-UHFFFAOYSA-N
MW397.84 g/mol
LogP1.99
Rot. Bonds5

About methyl 2-[(5-chloro-2-ethylsulfonylpyrimidine-4-carbonyl)-methylamino]benzoate

methyl 2-[(5-chloro-2-ethylsulfonylpyrimidine-4-carbonyl)-methylamino]benzoate (PubChem CID 19245754) has the molecular formula C16H16ClN3O5S and a molecular weight of 397.84 g/mol. Its IUPAC name is methyl 2-[(5-chloro-2-ethylsulfonylpyrimidine-4-carbonyl)-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(5-chloro-2-ethylsulfonylpyrimidine-4-carbonyl)-methylamino]benzoate
PubChem CID19245754
Molecular FormulaC16H16ClN3O5S
Molecular Weight397.84 g/mol
Exact Mass397.05
IUPAC Namemethyl 2-[(5-chloro-2-ethylsulfonylpyrimidine-4-carbonyl)-methylamino]benzoate
SMILESCCS(=O)(=O)c1ncc(Cl)c(C(=O)N(C)c2ccccc2C(=O)OC)n1
InChIInChI=1S/C16H16ClN3O5S/c1-4-26(23,24)16-18-9-11(17)13(19-16)14(21)20(2)12-8-6-5-7-10(12)15(22)25-3/h5-9H,4H2,1-3H3
InChIKeyBEHAOJOAQBKSDT-UHFFFAOYSA-N
XLogP1.99
TPSA106.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.84
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

phenyl 5-chloro-2-ethylsulfonylpyrimidine-4-carboxylate
CID 39835107
2-[(2-methoxycarbonylphenyl)-methylcarbamoyl]pyridine-3-carboxylic acid
CID 19154768
5-chloro-N-methyl-2-methylsulfonyl-N-phenylpyrimidine-4-carboxamide
CID 2989871
5-chloro-N-(2,3-dichlorophenyl)-2-ethylsulfonylpyrimidine-4-carboxamide
CID 6457019
5-chloro-2-ethylsulfonyl-N-methyl-N-(1-methylpiperidin-4-yl)pyrimidine-4-carboxamide
CID 19245749
methyl 2-[(2-fluorobenzoyl)-methylamino]benzoate
CID 3249566
phenyl 5-chloro-2-propylsulfonylpyrimidine-4-carboxylate
CID 39835011
methyl 2-[(4-ethylthiadiazole-5-carbonyl)-methylamino]benzoate
CID 60724264
methyl 2-[methyl(1H-pyrazole-4-carbonyl)amino]benzoate
CID 43623067
5-chloro-2-ethylsulfonyl-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 2990902
5-chloro-N-(2,5-dichlorophenyl)-2-ethylsulfonylpyrimidine-4-carboxamide
CID 6456920
methyl 2-[methyl-(4-methylbenzoyl)amino]benzoate
CID 20787954

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-chloro-2-ethylsulfonylpyrimidine-4-carbonyl)-methylamino]benzoate?
The IUPAC name of methyl 2-[(5-chloro-2-ethylsulfonylpyrimidine-4-carbonyl)-methylamino]benzoate (CID 19245754) is methyl 2-[(5-chloro-2-ethylsulfonylpyrimidine-4-carbonyl)-methylamino]benzoate.
What is the SMILES notation for methyl 2-[(5-chloro-2-ethylsulfonylpyrimidine-4-carbonyl)-methylamino]benzoate?
The canonical SMILES for methyl 2-[(5-chloro-2-ethylsulfonylpyrimidine-4-carbonyl)-methylamino]benzoate is CCS(=O)(=O)c1ncc(Cl)c(C(=O)N(C)c2ccccc2C(=O)OC)n1.
What is the InChIKey of methyl 2-[(5-chloro-2-ethylsulfonylpyrimidine-4-carbonyl)-methylamino]benzoate?
The InChIKey is BEHAOJOAQBKSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O5S/c1-4-26(23,24)16-18-9-11(17)13(19-16)14(21)20(2)12-8-6-5-7-10(12)15(22)25-3/h5-9H,4H2,1-3H3.
What are the key properties of methyl 2-[(5-chloro-2-ethylsulfonylpyrimidine-4-carbonyl)-methylamino]benzoate?
methyl 2-[(5-chloro-2-ethylsulfonylpyrimidine-4-carbonyl)-methylamino]benzoate has a molecular weight of 397.84 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-chloro-2-ethylsulfonylpyrimidine-4-carbonyl)-methylamino]benzoate is sourced from PubChem (CID 19245754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).