5-[(4-fluoro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate

C16H10FN2O7S- — CID 7728362

IUPAC5-[(4-fluoro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
SMILESCc1oc2ccc(NS(=O)(=O)c3ccc(F)c([N+](=O)[O-])c3)cc2c1C(=O)[O-]
InChIInChI=1S/C16H11FN2O7S/c1-8-15(16(20)21)11-6-9(2-5-14(11)26-8)18-27(24,25)10-3-4-12(17)13(7-10)19(22)23/h2-7,18H,1H3,(H,20,21)/p-1
InChIKeyRFFBMERBKYPMQA-UHFFFAOYSA-M
MW393.33 g/mol
LogP1.95
Rot. Bonds5

About 5-[(4-fluoro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate

5-[(4-fluoro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate (PubChem CID 7728362) has the molecular formula C16H10FN2O7S- and a molecular weight of 393.33 g/mol. Its IUPAC name is 5-[(4-fluoro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Name5-[(4-fluoro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
PubChem CID7728362
Molecular FormulaC16H10FN2O7S-
Molecular Weight393.33 g/mol
Exact Mass393.02
IUPAC Name5-[(4-fluoro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
SMILESCc1oc2ccc(NS(=O)(=O)c3ccc(F)c([N+](=O)[O-])c3)cc2c1C(=O)[O-]
InChIInChI=1S/C16H11FN2O7S/c1-8-15(16(20)21)11-6-9(2-5-14(11)26-8)18-27(24,25)10-3-4-12(17)13(7-10)19(22)23/h2-7,18H,1H3,(H,20,21)/p-1
InChIKeyRFFBMERBKYPMQA-UHFFFAOYSA-M
XLogP1.95
TPSA142.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.33
LogP ≤ 51.95
H-Bond Donors ≤ 51
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

ethyl 5-[(4-fluoro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 15993511
methyl 2-methyl-5-[(4-methyl-3-nitrophenyl)sulfonylamino]-1-benzofuran-3-carboxylate
CID 2938246
ethyl 5-[(4-chloro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 2867458
N-(4-fluoro-3-nitrophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 7939121
N-[4-[(4-fluoro-3-nitrophenyl)sulfonylamino]phenyl]acetamide
CID 100820756
benzyl 5-[(4-methoxy-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 2946060
N-(3,4-difluorophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 4876032
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)benzenesulfonamide;ethane
CID 159173553
3-[(4-fluoro-3-nitrophenyl)sulfonylamino]benzoic acid
CID 45407612
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-4-methoxybenzenesulfonamide
CID 1098492
N-(4-fluoro-3-nitrophenyl)benzenesulfonamide
CID 4599069
propyl 5-[(4-fluorophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 25039522

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluoro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate?
The IUPAC name of 5-[(4-fluoro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate (CID 7728362) is 5-[(4-fluoro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for 5-[(4-fluoro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate?
The canonical SMILES for 5-[(4-fluoro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate is Cc1oc2ccc(NS(=O)(=O)c3ccc(F)c([N+](=O)[O-])c3)cc2c1C(=O)[O-].
What is the InChIKey of 5-[(4-fluoro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate?
The InChIKey is RFFBMERBKYPMQA-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H11FN2O7S/c1-8-15(16(20)21)11-6-9(2-5-14(11)26-8)18-27(24,25)10-3-4-12(17)13(7-10)19(22)23/h2-7,18H,1H3,(H,20,21)/p-1.
What are the key properties of 5-[(4-fluoro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate?
5-[(4-fluoro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate has a molecular weight of 393.33 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluoro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 7728362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).