ethyl 3-chloro-4-[(2-fluorophenyl)methylsulfonylamino]benzoate

C16H15ClFNO4S — CID 28633567

IUPACethyl 3-chloro-4-[(2-fluorophenyl)methylsulfonylamino]benzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)Cc2ccccc2F)c(Cl)c1
InChIInChI=1S/C16H15ClFNO4S/c1-2-23-16(20)11-7-8-15(13(17)9-11)19-24(21,22)10-12-5-3-4-6-14(12)18/h3-9,19H,2,10H2,1H3
InChIKeyJKMMLAMVCRJBML-UHFFFAOYSA-N
MW371.82 g/mol
LogP3.60
Rot. Bonds6

About ethyl 3-chloro-4-[(2-fluorophenyl)methylsulfonylamino]benzoate

ethyl 3-chloro-4-[(2-fluorophenyl)methylsulfonylamino]benzoate (PubChem CID 28633567) has the molecular formula C16H15ClFNO4S and a molecular weight of 371.82 g/mol. Its IUPAC name is ethyl 3-chloro-4-[(2-fluorophenyl)methylsulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-chloro-4-[(2-fluorophenyl)methylsulfonylamino]benzoate
PubChem CID28633567
Molecular FormulaC16H15ClFNO4S
Molecular Weight371.82 g/mol
Exact Mass371.04
IUPAC Nameethyl 3-chloro-4-[(2-fluorophenyl)methylsulfonylamino]benzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)Cc2ccccc2F)c(Cl)c1
InChIInChI=1S/C16H15ClFNO4S/c1-2-23-16(20)11-7-8-15(13(17)9-11)19-24(21,22)10-12-5-3-4-6-14(12)18/h3-9,19H,2,10H2,1H3
InChIKeyJKMMLAMVCRJBML-UHFFFAOYSA-N
XLogP3.60
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-4-[(2-fluorophenyl)methylsulfonylamino]benzoate?
The IUPAC name of ethyl 3-chloro-4-[(2-fluorophenyl)methylsulfonylamino]benzoate (CID 28633567) is ethyl 3-chloro-4-[(2-fluorophenyl)methylsulfonylamino]benzoate.
What is the SMILES notation for ethyl 3-chloro-4-[(2-fluorophenyl)methylsulfonylamino]benzoate?
The canonical SMILES for ethyl 3-chloro-4-[(2-fluorophenyl)methylsulfonylamino]benzoate is CCOC(=O)c1ccc(NS(=O)(=O)Cc2ccccc2F)c(Cl)c1.
What is the InChIKey of ethyl 3-chloro-4-[(2-fluorophenyl)methylsulfonylamino]benzoate?
The InChIKey is JKMMLAMVCRJBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNO4S/c1-2-23-16(20)11-7-8-15(13(17)9-11)19-24(21,22)10-12-5-3-4-6-14(12)18/h3-9,19H,2,10H2,1H3.
What are the key properties of ethyl 3-chloro-4-[(2-fluorophenyl)methylsulfonylamino]benzoate?
ethyl 3-chloro-4-[(2-fluorophenyl)methylsulfonylamino]benzoate has a molecular weight of 371.82 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-4-[(2-fluorophenyl)methylsulfonylamino]benzoate is sourced from PubChem (CID 28633567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).