N-(4-fluoro-3-nitrophenyl)-2,1,3-benzothiadiazole-5-carboxamide

C13H7FN4O3S — CID 17099336

IUPACN-(4-fluoro-3-nitrophenyl)-2,1,3-benzothiadiazole-5-carboxamide
SMILESO=C(Nc1ccc(F)c([N+](=O)[O-])c1)c1ccc2nsnc2c1
InChIInChI=1S/C13H7FN4O3S/c14-9-3-2-8(6-12(9)18(20)21)15-13(19)7-1-4-10-11(5-7)17-22-16-10/h1-6H,(H,15,19)
InChIKeyYBHLZLJTKXOXJR-UHFFFAOYSA-N
MW318.29 g/mol
LogP2.99
Rot. Bonds3

About N-(4-fluoro-3-nitrophenyl)-2,1,3-benzothiadiazole-5-carboxamide

N-(4-fluoro-3-nitrophenyl)-2,1,3-benzothiadiazole-5-carboxamide (PubChem CID 17099336) has the molecular formula C13H7FN4O3S and a molecular weight of 318.29 g/mol. Its IUPAC name is N-(4-fluoro-3-nitrophenyl)-2,1,3-benzothiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-fluoro-3-nitrophenyl)-2,1,3-benzothiadiazole-5-carboxamide
PubChem CID17099336
Molecular FormulaC13H7FN4O3S
Molecular Weight318.29 g/mol
Exact Mass318.02
IUPAC NameN-(4-fluoro-3-nitrophenyl)-2,1,3-benzothiadiazole-5-carboxamide
SMILESO=C(Nc1ccc(F)c([N+](=O)[O-])c1)c1ccc2nsnc2c1
InChIInChI=1S/C13H7FN4O3S/c14-9-3-2-8(6-12(9)18(20)21)15-13(19)7-1-4-10-11(5-7)17-22-16-10/h1-6H,(H,15,19)
InChIKeyYBHLZLJTKXOXJR-UHFFFAOYSA-N
XLogP2.99
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 52.99
H-Bond Donors ≤ 51
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'}

Analyze N-(4-fluoro-3-nitrophenyl)-2,1,3-benzothiadiazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-fluoro-3-nitrophenyl)-4-methylbenzamide
CID 2853231
3,5-dichloro-N-(4-fluoro-3-nitrophenyl)benzamide
CID 3323861
3-[(3-bromobenzoyl)amino]-N-(4-fluoro-3-nitrophenyl)benzamide
CID 112832453
2,6-dichloro-N-(4-fluoro-3-nitrophenyl)pyridine-4-carboxamide
CID 60651052
4-(aminomethyl)-N-(4-fluoro-3-nitrophenyl)benzamide
CID 43708425
3-(chloromethyl)-N-(4-fluoro-3-nitrophenyl)benzamide
CID 43346938
N-(4-acetamidophenyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 2037551
N-(3,5-dichlorophenyl)-4-fluoro-3-nitrobenzamide
CID 43215672
4-(difluoromethoxy)-N-(4-fluoro-3-nitrophenyl)benzamide
CID 26696939
(4-fluoro-3-nitrophenyl)carbamic acid
CID 22238368
5-chloro-N-(4-fluoro-3-nitrophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 80625004
3,4-difluoro-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide
CID 112807209

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-nitrophenyl)-2,1,3-benzothiadiazole-5-carboxamide?
The IUPAC name of N-(4-fluoro-3-nitrophenyl)-2,1,3-benzothiadiazole-5-carboxamide (CID 17099336) is N-(4-fluoro-3-nitrophenyl)-2,1,3-benzothiadiazole-5-carboxamide.
What is the SMILES notation for N-(4-fluoro-3-nitrophenyl)-2,1,3-benzothiadiazole-5-carboxamide?
The canonical SMILES for N-(4-fluoro-3-nitrophenyl)-2,1,3-benzothiadiazole-5-carboxamide is O=C(Nc1ccc(F)c([N+](=O)[O-])c1)c1ccc2nsnc2c1.
What is the InChIKey of N-(4-fluoro-3-nitrophenyl)-2,1,3-benzothiadiazole-5-carboxamide?
The InChIKey is YBHLZLJTKXOXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7FN4O3S/c14-9-3-2-8(6-12(9)18(20)21)15-13(19)7-1-4-10-11(5-7)17-22-16-10/h1-6H,(H,15,19).
What are the key properties of N-(4-fluoro-3-nitrophenyl)-2,1,3-benzothiadiazole-5-carboxamide?
N-(4-fluoro-3-nitrophenyl)-2,1,3-benzothiadiazole-5-carboxamide has a molecular weight of 318.29 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-3-nitrophenyl)-2,1,3-benzothiadiazole-5-carboxamide is sourced from PubChem (CID 17099336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).