methyl 4-[(2-chloro-5-ethylsulfonylpyrimidin-4-yl)amino]-2-fluorobenzoate

C14H13ClFN3O4S — CID 176913369

IUPACmethyl 4-[(2-chloro-5-ethylsulfonylpyrimidin-4-yl)amino]-2-fluorobenzoate
SMILESCCS(=O)(=O)c1cnc(Cl)nc1Nc1ccc(C(=O)OC)c(F)c1
InChIInChI=1S/C14H13ClFN3O4S/c1-3-24(21,22)11-7-17-14(15)19-12(11)18-8-4-5-9(10(16)6-8)13(20)23-2/h4-7H,3H2,1-2H3,(H,17,18,19)
InChIKeyXMRYUJLOBHWDII-UHFFFAOYSA-N
MW373.79 g/mol
LogP2.59
Rot. Bonds5

About methyl 4-[(2-chloro-5-ethylsulfonylpyrimidin-4-yl)amino]-2-fluorobenzoate

methyl 4-[(2-chloro-5-ethylsulfonylpyrimidin-4-yl)amino]-2-fluorobenzoate (PubChem CID 176913369) has the molecular formula C14H13ClFN3O4S and a molecular weight of 373.79 g/mol. Its IUPAC name is methyl 4-[(2-chloro-5-ethylsulfonylpyrimidin-4-yl)amino]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(2-chloro-5-ethylsulfonylpyrimidin-4-yl)amino]-2-fluorobenzoate
PubChem CID176913369
Molecular FormulaC14H13ClFN3O4S
Molecular Weight373.79 g/mol
Exact Mass373.03
IUPAC Namemethyl 4-[(2-chloro-5-ethylsulfonylpyrimidin-4-yl)amino]-2-fluorobenzoate
SMILESCCS(=O)(=O)c1cnc(Cl)nc1Nc1ccc(C(=O)OC)c(F)c1
InChIInChI=1S/C14H13ClFN3O4S/c1-3-24(21,22)11-7-17-14(15)19-12(11)18-8-4-5-9(10(16)6-8)13(20)23-2/h4-7H,3H2,1-2H3,(H,17,18,19)
InChIKeyXMRYUJLOBHWDII-UHFFFAOYSA-N
XLogP2.59
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.79
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-chloro-5-ethylsulfonylpyrimidin-4-yl)amino]-2-fluorobenzoate?
The IUPAC name of methyl 4-[(2-chloro-5-ethylsulfonylpyrimidin-4-yl)amino]-2-fluorobenzoate (CID 176913369) is methyl 4-[(2-chloro-5-ethylsulfonylpyrimidin-4-yl)amino]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[(2-chloro-5-ethylsulfonylpyrimidin-4-yl)amino]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[(2-chloro-5-ethylsulfonylpyrimidin-4-yl)amino]-2-fluorobenzoate is CCS(=O)(=O)c1cnc(Cl)nc1Nc1ccc(C(=O)OC)c(F)c1.
What is the InChIKey of methyl 4-[(2-chloro-5-ethylsulfonylpyrimidin-4-yl)amino]-2-fluorobenzoate?
The InChIKey is XMRYUJLOBHWDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN3O4S/c1-3-24(21,22)11-7-17-14(15)19-12(11)18-8-4-5-9(10(16)6-8)13(20)23-2/h4-7H,3H2,1-2H3,(H,17,18,19).
What are the key properties of methyl 4-[(2-chloro-5-ethylsulfonylpyrimidin-4-yl)amino]-2-fluorobenzoate?
methyl 4-[(2-chloro-5-ethylsulfonylpyrimidin-4-yl)amino]-2-fluorobenzoate has a molecular weight of 373.79 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-chloro-5-ethylsulfonylpyrimidin-4-yl)amino]-2-fluorobenzoate is sourced from PubChem (CID 176913369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).