methyl 2,4-difluoro-5-[(1-methylimidazol-4-yl)sulfonylamino]benzoate

C12H11F2N3O4S — CID 56800710

IUPACmethyl 2,4-difluoro-5-[(1-methylimidazol-4-yl)sulfonylamino]benzoate
SMILESCOC(=O)c1cc(NS(=O)(=O)c2cn(C)cn2)c(F)cc1F
InChIInChI=1S/C12H11F2N3O4S/c1-17-5-11(15-6-17)22(19,20)16-10-3-7(12(18)21-2)8(13)4-9(10)14/h3-6,16H,1-2H3
InChIKeyRDEOMULHSKAKCW-UHFFFAOYSA-N
MW331.30 g/mol
LogP1.29
Rot. Bonds4

About methyl 2,4-difluoro-5-[(1-methylimidazol-4-yl)sulfonylamino]benzoate

methyl 2,4-difluoro-5-[(1-methylimidazol-4-yl)sulfonylamino]benzoate (PubChem CID 56800710) has the molecular formula C12H11F2N3O4S and a molecular weight of 331.30 g/mol. Its IUPAC name is methyl 2,4-difluoro-5-[(1-methylimidazol-4-yl)sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 2,4-difluoro-5-[(1-methylimidazol-4-yl)sulfonylamino]benzoate
PubChem CID56800710
Molecular FormulaC12H11F2N3O4S
Molecular Weight331.30 g/mol
Exact Mass331.04
IUPAC Namemethyl 2,4-difluoro-5-[(1-methylimidazol-4-yl)sulfonylamino]benzoate
SMILESCOC(=O)c1cc(NS(=O)(=O)c2cn(C)cn2)c(F)cc1F
InChIInChI=1S/C12H11F2N3O4S/c1-17-5-11(15-6-17)22(19,20)16-10-3-7(12(18)21-2)8(13)4-9(10)14/h3-6,16H,1-2H3
InChIKeyRDEOMULHSKAKCW-UHFFFAOYSA-N
XLogP1.29
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.30
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2,4-difluoro-5-[(1-methylimidazol-4-yl)sulfonylamino]benzoate?
The IUPAC name of methyl 2,4-difluoro-5-[(1-methylimidazol-4-yl)sulfonylamino]benzoate (CID 56800710) is methyl 2,4-difluoro-5-[(1-methylimidazol-4-yl)sulfonylamino]benzoate.
What is the SMILES notation for methyl 2,4-difluoro-5-[(1-methylimidazol-4-yl)sulfonylamino]benzoate?
The canonical SMILES for methyl 2,4-difluoro-5-[(1-methylimidazol-4-yl)sulfonylamino]benzoate is COC(=O)c1cc(NS(=O)(=O)c2cn(C)cn2)c(F)cc1F.
What is the InChIKey of methyl 2,4-difluoro-5-[(1-methylimidazol-4-yl)sulfonylamino]benzoate?
The InChIKey is RDEOMULHSKAKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O4S/c1-17-5-11(15-6-17)22(19,20)16-10-3-7(12(18)21-2)8(13)4-9(10)14/h3-6,16H,1-2H3.
What are the key properties of methyl 2,4-difluoro-5-[(1-methylimidazol-4-yl)sulfonylamino]benzoate?
methyl 2,4-difluoro-5-[(1-methylimidazol-4-yl)sulfonylamino]benzoate has a molecular weight of 331.30 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-difluoro-5-[(1-methylimidazol-4-yl)sulfonylamino]benzoate is sourced from PubChem (CID 56800710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).