methyl 2,5-difluoro-4-[(3-nitro-1H-indol-6-yl)sulfonylamino]benzoate

C16H11F2N3O6S — CID 130324065

IUPACmethyl 2,5-difluoro-4-[(3-nitro-1H-indol-6-yl)sulfonylamino]benzoate
SMILESCOC(=O)c1cc(F)c(NS(=O)(=O)c2ccc3c([N+](=O)[O-])c[nH]c3c2)cc1F
InChIInChI=1S/C16H11F2N3O6S/c1-27-16(22)10-5-12(18)14(6-11(10)17)20-28(25,26)8-2-3-9-13(4-8)19-7-15(9)21(23)24/h2-7,19-20H,1H3
InChIKeyYMNJDFWVXJGJAE-UHFFFAOYSA-N
MW411.34 g/mol
LogP2.94
Rot. Bonds5

About methyl 2,5-difluoro-4-[(3-nitro-1H-indol-6-yl)sulfonylamino]benzoate

methyl 2,5-difluoro-4-[(3-nitro-1H-indol-6-yl)sulfonylamino]benzoate (PubChem CID 130324065) has the molecular formula C16H11F2N3O6S and a molecular weight of 411.34 g/mol. Its IUPAC name is methyl 2,5-difluoro-4-[(3-nitro-1H-indol-6-yl)sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 2,5-difluoro-4-[(3-nitro-1H-indol-6-yl)sulfonylamino]benzoate
PubChem CID130324065
Molecular FormulaC16H11F2N3O6S
Molecular Weight411.34 g/mol
Exact Mass411.03
IUPAC Namemethyl 2,5-difluoro-4-[(3-nitro-1H-indol-6-yl)sulfonylamino]benzoate
SMILESCOC(=O)c1cc(F)c(NS(=O)(=O)c2ccc3c([N+](=O)[O-])c[nH]c3c2)cc1F
InChIInChI=1S/C16H11F2N3O6S/c1-27-16(22)10-5-12(18)14(6-11(10)17)20-28(25,26)8-2-3-9-13(4-8)19-7-15(9)21(23)24/h2-7,19-20H,1H3
InChIKeyYMNJDFWVXJGJAE-UHFFFAOYSA-N
XLogP2.94
TPSA131.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.34
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of methyl 2,5-difluoro-4-[(3-nitro-1H-indol-6-yl)sulfonylamino]benzoate?
The IUPAC name of methyl 2,5-difluoro-4-[(3-nitro-1H-indol-6-yl)sulfonylamino]benzoate (CID 130324065) is methyl 2,5-difluoro-4-[(3-nitro-1H-indol-6-yl)sulfonylamino]benzoate.
What is the SMILES notation for methyl 2,5-difluoro-4-[(3-nitro-1H-indol-6-yl)sulfonylamino]benzoate?
The canonical SMILES for methyl 2,5-difluoro-4-[(3-nitro-1H-indol-6-yl)sulfonylamino]benzoate is COC(=O)c1cc(F)c(NS(=O)(=O)c2ccc3c([N+](=O)[O-])c[nH]c3c2)cc1F.
What is the InChIKey of methyl 2,5-difluoro-4-[(3-nitro-1H-indol-6-yl)sulfonylamino]benzoate?
The InChIKey is YMNJDFWVXJGJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2N3O6S/c1-27-16(22)10-5-12(18)14(6-11(10)17)20-28(25,26)8-2-3-9-13(4-8)19-7-15(9)21(23)24/h2-7,19-20H,1H3.
What are the key properties of methyl 2,5-difluoro-4-[(3-nitro-1H-indol-6-yl)sulfonylamino]benzoate?
methyl 2,5-difluoro-4-[(3-nitro-1H-indol-6-yl)sulfonylamino]benzoate has a molecular weight of 411.34 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-difluoro-4-[(3-nitro-1H-indol-6-yl)sulfonylamino]benzoate is sourced from PubChem (CID 130324065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).