methyl 2,4-difluoro-5-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzoate

C14H10F2N2O7S — CID 31808177

IUPACmethyl 2,4-difluoro-5-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzoate
SMILESCOC(=O)c1cc(NS(=O)(=O)c2ccc(O)c([N+](=O)[O-])c2)c(F)cc1F
InChIInChI=1S/C14H10F2N2O7S/c1-25-14(20)8-5-11(10(16)6-9(8)15)17-26(23,24)7-2-3-13(19)12(4-7)18(21)22/h2-6,17,19H,1H3
InChIKeyHIDREAAGWCSLEZ-UHFFFAOYSA-N
MW388.30 g/mol
LogP2.17
Rot. Bonds5

About methyl 2,4-difluoro-5-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzoate

methyl 2,4-difluoro-5-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzoate (PubChem CID 31808177) has the molecular formula C14H10F2N2O7S and a molecular weight of 388.30 g/mol. Its IUPAC name is methyl 2,4-difluoro-5-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 2,4-difluoro-5-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzoate
PubChem CID31808177
Molecular FormulaC14H10F2N2O7S
Molecular Weight388.30 g/mol
Exact Mass388.02
IUPAC Namemethyl 2,4-difluoro-5-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzoate
SMILESCOC(=O)c1cc(NS(=O)(=O)c2ccc(O)c([N+](=O)[O-])c2)c(F)cc1F
InChIInChI=1S/C14H10F2N2O7S/c1-25-14(20)8-5-11(10(16)6-9(8)15)17-26(23,24)7-2-3-13(19)12(4-7)18(21)22/h2-6,17,19H,1H3
InChIKeyHIDREAAGWCSLEZ-UHFFFAOYSA-N
XLogP2.17
TPSA135.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.30
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-fluoro-2-methylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 31579700
methyl 2,4-difluoro-5-(sulfamoylamino)benzoate
CID 112573353
2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzoic acid
CID 3768669
[4-[(2,5-difluoro-4-methoxycarbonylphenyl)sulfamoyl]phenoxy]boronic acid
CID 142768643
4-hydroxy-N-methoxy-3-nitrobenzenesulfonamide
CID 60700422
methyl 2,4-difluoro-5-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonylamino]benzoate
CID 24663091
methyl 5-[(2,4-difluorophenyl)sulfonylamino]-2,4-difluorobenzoate
CID 31808073
methyl 4,5-dimethoxy-2-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoate
CID 4824340
2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-(1-phenylethyl)benzamide
CID 43012060
N-(2,6-dimethylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 31579190
4-hydroxy-N-(4-methoxybutan-2-yl)-3-nitrobenzenesulfonamide
CID 64604894
methyl 2-fluoro-5-methyl-4-nitrobenzoate
CID 134648424

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-difluoro-5-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzoate?
The IUPAC name of methyl 2,4-difluoro-5-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzoate (CID 31808177) is methyl 2,4-difluoro-5-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzoate.
What is the SMILES notation for methyl 2,4-difluoro-5-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzoate?
The canonical SMILES for methyl 2,4-difluoro-5-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzoate is COC(=O)c1cc(NS(=O)(=O)c2ccc(O)c([N+](=O)[O-])c2)c(F)cc1F.
What is the InChIKey of methyl 2,4-difluoro-5-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzoate?
The InChIKey is HIDREAAGWCSLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2N2O7S/c1-25-14(20)8-5-11(10(16)6-9(8)15)17-26(23,24)7-2-3-13(19)12(4-7)18(21)22/h2-6,17,19H,1H3.
What are the key properties of methyl 2,4-difluoro-5-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzoate?
methyl 2,4-difluoro-5-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzoate has a molecular weight of 388.30 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-difluoro-5-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 31808177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).