methyl 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-4,5-dimethoxybenzoate

C16H15ClFNO6S — CID 8603632

IUPACmethyl 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H15ClFNO6S/c1-23-14-7-10(16(20)25-3)13(8-15(14)24-2)19-26(21,22)9-4-5-12(18)11(17)6-9/h4-8,19H,1-3H3
InChIKeyXZOMNPUAQIVUQV-UHFFFAOYSA-N
MW403.82 g/mol
LogP3.08
Rot. Bonds6

About methyl 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-4,5-dimethoxybenzoate

methyl 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-4,5-dimethoxybenzoate (PubChem CID 8603632) has the molecular formula C16H15ClFNO6S and a molecular weight of 403.82 g/mol. Its IUPAC name is methyl 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-4,5-dimethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-4,5-dimethoxybenzoate
PubChem CID8603632
Molecular FormulaC16H15ClFNO6S
Molecular Weight403.82 g/mol
Exact Mass403.03
IUPAC Namemethyl 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H15ClFNO6S/c1-23-14-7-10(16(20)25-3)13(8-15(14)24-2)19-26(21,22)9-4-5-12(18)11(17)6-9/h4-8,19H,1-3H3
InChIKeyXZOMNPUAQIVUQV-UHFFFAOYSA-N
XLogP3.08
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.82
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-4,5-dimethoxybenzoate?
The IUPAC name of methyl 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-4,5-dimethoxybenzoate (CID 8603632) is methyl 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-4,5-dimethoxybenzoate.
What is the SMILES notation for methyl 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-4,5-dimethoxybenzoate?
The canonical SMILES for methyl 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-4,5-dimethoxybenzoate is COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of methyl 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-4,5-dimethoxybenzoate?
The InChIKey is XZOMNPUAQIVUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNO6S/c1-23-14-7-10(16(20)25-3)13(8-15(14)24-2)19-26(21,22)9-4-5-12(18)11(17)6-9/h4-8,19H,1-3H3.
What are the key properties of methyl 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-4,5-dimethoxybenzoate?
methyl 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-4,5-dimethoxybenzoate has a molecular weight of 403.82 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-4,5-dimethoxybenzoate is sourced from PubChem (CID 8603632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).