N-[2-(4-fluorophenoxy)ethyl]-N-methyl-4-nitro-2,1,3-benzothiadiazole-6-carboxamide

C16H13FN4O4S — CID 75440917

IUPACN-[2-(4-fluorophenoxy)ethyl]-N-methyl-4-nitro-2,1,3-benzothiadiazole-6-carboxamide
SMILESCN(CCOc1ccc(F)cc1)C(=O)c1cc([N+](=O)[O-])c2nsnc2c1
InChIInChI=1S/C16H13FN4O4S/c1-20(6-7-25-12-4-2-11(17)3-5-12)16(22)10-8-13-15(19-26-18-13)14(9-10)21(23)24/h2-5,8-9H,6-7H2,1H3
InChIKeyDOGNDWHSXFPORM-UHFFFAOYSA-N
MW376.37 g/mol
LogP2.89
Rot. Bonds6

About N-[2-(4-fluorophenoxy)ethyl]-N-methyl-4-nitro-2,1,3-benzothiadiazole-6-carboxamide

N-[2-(4-fluorophenoxy)ethyl]-N-methyl-4-nitro-2,1,3-benzothiadiazole-6-carboxamide (PubChem CID 75440917) has the molecular formula C16H13FN4O4S and a molecular weight of 376.37 g/mol. Its IUPAC name is N-[2-(4-fluorophenoxy)ethyl]-N-methyl-4-nitro-2,1,3-benzothiadiazole-6-carboxamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenoxy)ethyl]-N-methyl-4-nitro-2,1,3-benzothiadiazole-6-carboxamide
PubChem CID75440917
Molecular FormulaC16H13FN4O4S
Molecular Weight376.37 g/mol
Exact Mass376.06
IUPAC NameN-[2-(4-fluorophenoxy)ethyl]-N-methyl-4-nitro-2,1,3-benzothiadiazole-6-carboxamide
SMILESCN(CCOc1ccc(F)cc1)C(=O)c1cc([N+](=O)[O-])c2nsnc2c1
InChIInChI=1S/C16H13FN4O4S/c1-20(6-7-25-12-4-2-11(17)3-5-12)16(22)10-8-13-15(19-26-18-13)14(9-10)21(23)24/h2-5,8-9H,6-7H2,1H3
InChIKeyDOGNDWHSXFPORM-UHFFFAOYSA-N
XLogP2.89
TPSA98.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 52.89
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenoxy)ethyl]-N-methyl-4-nitro-2,1,3-benzothiadiazole-6-carboxamide?
The IUPAC name of N-[2-(4-fluorophenoxy)ethyl]-N-methyl-4-nitro-2,1,3-benzothiadiazole-6-carboxamide (CID 75440917) is N-[2-(4-fluorophenoxy)ethyl]-N-methyl-4-nitro-2,1,3-benzothiadiazole-6-carboxamide.
What is the SMILES notation for N-[2-(4-fluorophenoxy)ethyl]-N-methyl-4-nitro-2,1,3-benzothiadiazole-6-carboxamide?
The canonical SMILES for N-[2-(4-fluorophenoxy)ethyl]-N-methyl-4-nitro-2,1,3-benzothiadiazole-6-carboxamide is CN(CCOc1ccc(F)cc1)C(=O)c1cc([N+](=O)[O-])c2nsnc2c1.
What is the InChIKey of N-[2-(4-fluorophenoxy)ethyl]-N-methyl-4-nitro-2,1,3-benzothiadiazole-6-carboxamide?
The InChIKey is DOGNDWHSXFPORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O4S/c1-20(6-7-25-12-4-2-11(17)3-5-12)16(22)10-8-13-15(19-26-18-13)14(9-10)21(23)24/h2-5,8-9H,6-7H2,1H3.
What are the key properties of N-[2-(4-fluorophenoxy)ethyl]-N-methyl-4-nitro-2,1,3-benzothiadiazole-6-carboxamide?
N-[2-(4-fluorophenoxy)ethyl]-N-methyl-4-nitro-2,1,3-benzothiadiazole-6-carboxamide has a molecular weight of 376.37 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenoxy)ethyl]-N-methyl-4-nitro-2,1,3-benzothiadiazole-6-carboxamide is sourced from PubChem (CID 75440917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).