methyl 4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)sulfamoyl]benzoate

C14H10Cl2N2O7S — CID 155598000

IUPACmethyl 4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(Cl)cc1S(=O)(=O)Nc1cc(Cl)cc([N+](=O)[O-])c1O
InChIInChI=1S/C14H10Cl2N2O7S/c1-25-14(20)9-3-2-7(15)6-12(9)26(23,24)17-10-4-8(16)5-11(13(10)19)18(21)22/h2-6,17,19H,1H3
InChIKeyZUBBFBBVOGMGKZ-UHFFFAOYSA-N
MW421.21 g/mol
LogP3.19
Rot. Bonds5

About methyl 4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)sulfamoyl]benzoate

methyl 4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)sulfamoyl]benzoate (PubChem CID 155598000) has the molecular formula C14H10Cl2N2O7S and a molecular weight of 421.21 g/mol. Its IUPAC name is methyl 4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)sulfamoyl]benzoate
PubChem CID155598000
Molecular FormulaC14H10Cl2N2O7S
Molecular Weight421.21 g/mol
Exact Mass419.96
IUPAC Namemethyl 4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(Cl)cc1S(=O)(=O)Nc1cc(Cl)cc([N+](=O)[O-])c1O
InChIInChI=1S/C14H10Cl2N2O7S/c1-25-14(20)9-3-2-7(15)6-12(9)26(23,24)17-10-4-8(16)5-11(13(10)19)18(21)22/h2-6,17,19H,1H3
InChIKeyZUBBFBBVOGMGKZ-UHFFFAOYSA-N
XLogP3.19
TPSA135.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.21
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-[(5-chloro-2-fluorophenyl)sulfamoyl]benzene-1,4-dicarboxylate
CID 4794038
5-chloro-N-(4-hydroxy-2-nitrophenyl)-2-methoxybenzenesulfonamide
CID 15983058
methyl 5-chloro-2-[(2,5-dichlorophenyl)sulfonylamino]benzoate
CID 122187079
methyl 4-chloro-2-[[4-(methylsulfamoyl)phenyl]sulfonylamino]benzoate
CID 39977655
methyl 2-[(2,4-dichlorophenyl)sulfamoyl]benzoate
CID 54141617
methyl 5-methoxy-2-[(2-nitrophenyl)sulfonylamino]benzoate
CID 47077076
methyl 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4-chlorobenzoate
CID 2493561
methyl 4-chloro-2-(sulfamoylamino)benzoate
CID 112573367
5-bromo-N-(5-chloro-2-hydroxy-3-nitrophenyl)-2,3-dihydro-1-benzofuran-7-sulfonamide
CID 155598020
4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylsulfonyl]benzoic acid
CID 167542048
methyl 5-bromo-2-[(5-chloro-2-methylphenyl)sulfamoyl]benzoate
CID 55353794
methyl 4-chloro-2-(ethylsulfonylamino)benzoate
CID 18350465

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)sulfamoyl]benzoate?
The IUPAC name of methyl 4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)sulfamoyl]benzoate (CID 155598000) is methyl 4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)sulfamoyl]benzoate?
The canonical SMILES for methyl 4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)sulfamoyl]benzoate is COC(=O)c1ccc(Cl)cc1S(=O)(=O)Nc1cc(Cl)cc([N+](=O)[O-])c1O.
What is the InChIKey of methyl 4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)sulfamoyl]benzoate?
The InChIKey is ZUBBFBBVOGMGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2N2O7S/c1-25-14(20)9-3-2-7(15)6-12(9)26(23,24)17-10-4-8(16)5-11(13(10)19)18(21)22/h2-6,17,19H,1H3.
What are the key properties of methyl 4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)sulfamoyl]benzoate?
methyl 4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)sulfamoyl]benzoate has a molecular weight of 421.21 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)sulfamoyl]benzoate is sourced from PubChem (CID 155598000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).