methyl 5-[(3-chloro-2-methylphenyl)sulfonylamino]-2,4-difluorobenzoate

C15H12ClF2NO4S — CID 87026690

IUPACmethyl 5-[(3-chloro-2-methylphenyl)sulfonylamino]-2,4-difluorobenzoate
SMILESCOC(=O)c1cc(NS(=O)(=O)c2cccc(Cl)c2C)c(F)cc1F
InChIInChI=1S/C15H12ClF2NO4S/c1-8-10(16)4-3-5-14(8)24(21,22)19-13-6-9(15(20)23-2)11(17)7-12(13)18/h3-7,19H,1-2H3
InChIKeyXNNSWVUZYGQXTQ-UHFFFAOYSA-N
MW375.78 g/mol
LogP3.51
Rot. Bonds4

About methyl 5-[(3-chloro-2-methylphenyl)sulfonylamino]-2,4-difluorobenzoate

methyl 5-[(3-chloro-2-methylphenyl)sulfonylamino]-2,4-difluorobenzoate (PubChem CID 87026690) has the molecular formula C15H12ClF2NO4S and a molecular weight of 375.78 g/mol. Its IUPAC name is methyl 5-[(3-chloro-2-methylphenyl)sulfonylamino]-2,4-difluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[(3-chloro-2-methylphenyl)sulfonylamino]-2,4-difluorobenzoate
PubChem CID87026690
Molecular FormulaC15H12ClF2NO4S
Molecular Weight375.78 g/mol
Exact Mass375.01
IUPAC Namemethyl 5-[(3-chloro-2-methylphenyl)sulfonylamino]-2,4-difluorobenzoate
SMILESCOC(=O)c1cc(NS(=O)(=O)c2cccc(Cl)c2C)c(F)cc1F
InChIInChI=1S/C15H12ClF2NO4S/c1-8-10(16)4-3-5-14(8)24(21,22)19-13-6-9(15(20)23-2)11(17)7-12(13)18/h3-7,19H,1-2H3
InChIKeyXNNSWVUZYGQXTQ-UHFFFAOYSA-N
XLogP3.51
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.78
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[(2,4-difluorophenyl)sulfonylamino]-2,4-difluorobenzoate
CID 31808073
methyl 5-[(2,5-dichlorothiophen-3-yl)sulfonylamino]-2,4-difluorobenzoate
CID 31808270
methyl 5-[(5-bromo-2-methoxyphenyl)sulfonylamino]-2,4-difluorobenzoate
CID 31808235
methyl 2,4-difluoro-5-(sulfamoylamino)benzoate
CID 112573353
methyl 2-[(2,4-dichlorophenyl)sulfamoyl]benzoate
CID 54141617
methyl 3-[(3-chloro-2-methylphenyl)sulfamoyl]-4-methylbenzoate
CID 35507003
methyl 5-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2,4-difluorobenzoate
CID 24659361
3-chloro-N-(2,6-difluoro-3-pyridinyl)-2-methylbenzenesulfonamide
CID 103098192
dimethyl 2-[(5-chloro-2-fluorophenyl)sulfamoyl]benzene-1,4-dicarboxylate
CID 4794038
methyl 5-(3-chloropropylsulfonylamino)-2,4-difluorobenzoate
CID 43654285
methyl 5-bromo-2-[(4-chloro-2-fluorophenyl)sulfamoyl]benzoate
CID 51557872
methyl 5-chloro-2-[(2,5-dichlorophenyl)sulfonylamino]benzoate
CID 122187079

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3-chloro-2-methylphenyl)sulfonylamino]-2,4-difluorobenzoate?
The IUPAC name of methyl 5-[(3-chloro-2-methylphenyl)sulfonylamino]-2,4-difluorobenzoate (CID 87026690) is methyl 5-[(3-chloro-2-methylphenyl)sulfonylamino]-2,4-difluorobenzoate.
What is the SMILES notation for methyl 5-[(3-chloro-2-methylphenyl)sulfonylamino]-2,4-difluorobenzoate?
The canonical SMILES for methyl 5-[(3-chloro-2-methylphenyl)sulfonylamino]-2,4-difluorobenzoate is COC(=O)c1cc(NS(=O)(=O)c2cccc(Cl)c2C)c(F)cc1F.
What is the InChIKey of methyl 5-[(3-chloro-2-methylphenyl)sulfonylamino]-2,4-difluorobenzoate?
The InChIKey is XNNSWVUZYGQXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF2NO4S/c1-8-10(16)4-3-5-14(8)24(21,22)19-13-6-9(15(20)23-2)11(17)7-12(13)18/h3-7,19H,1-2H3.
What are the key properties of methyl 5-[(3-chloro-2-methylphenyl)sulfonylamino]-2,4-difluorobenzoate?
methyl 5-[(3-chloro-2-methylphenyl)sulfonylamino]-2,4-difluorobenzoate has a molecular weight of 375.78 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3-chloro-2-methylphenyl)sulfonylamino]-2,4-difluorobenzoate is sourced from PubChem (CID 87026690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).