N-(2,6-dimethylphenyl)-2-fluoro-5-nitrobenzenesulfinamide

C14H13FN2O3S — CID 156859778

IUPACN-(2,6-dimethylphenyl)-2-fluoro-5-nitrobenzenesulfinamide
SMILESCc1cccc(C)c1NS(=O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C14H13FN2O3S/c1-9-4-3-5-10(2)14(9)16-21(20)13-8-11(17(18)19)6-7-12(13)15/h3-8,16H,1-2H3
InChIKeyXCBGSQMHYXTJKH-UHFFFAOYSA-N
MW308.33 g/mol
LogP3.49
Rot. Bonds4

About N-(2,6-dimethylphenyl)-2-fluoro-5-nitrobenzenesulfinamide

N-(2,6-dimethylphenyl)-2-fluoro-5-nitrobenzenesulfinamide (PubChem CID 156859778) has the molecular formula C14H13FN2O3S and a molecular weight of 308.33 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-fluoro-5-nitrobenzenesulfinamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-fluoro-5-nitrobenzenesulfinamide
PubChem CID156859778
Molecular FormulaC14H13FN2O3S
Molecular Weight308.33 g/mol
Exact Mass308.06
IUPAC NameN-(2,6-dimethylphenyl)-2-fluoro-5-nitrobenzenesulfinamide
SMILESCc1cccc(C)c1NS(=O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C14H13FN2O3S/c1-9-4-3-5-10(2)14(9)16-21(20)13-8-11(17(18)19)6-7-12(13)15/h3-8,16H,1-2H3
InChIKeyXCBGSQMHYXTJKH-UHFFFAOYSA-N
XLogP3.49
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(2,6-dimethylphenyl)-2-fluoro-5-nitrobenzenesulfinamide 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

2-fluoro-N-(2-fluoro-5-nitrophenyl)-3-methylbenzamide
CID 80710679
1,3-dimethyl-2-(2-methyl-4-nitrophenyl)benzene
CID 23565474
3-(2,6-dimethylanilino)-4-(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione
CID 59068113
N-(2,6-dimethylphenyl)-2-(2-methyl-5-nitroanilino)acetamide
CID 9081630
2,6-dimethyl-N-[(3-nitrophenyl)methyl]aniline
CID 60688842
3-fluoro-N,6-dimethyl-2-nitroaniline
CID 130936724
1,2-dimethyl-4-nitrobenzene;ethane
CID 90784792
2-fluoro-1-methyl-4-(3-nitrophenyl)benzene
CID 70699657
3-(2,6-dimethylphenoxy)-N-(2-fluoro-5-nitrophenyl)propanamide
CID 52696119
N-[(2-chloro-4-nitrophenyl)methyl]-2,6-dimethylaniline
CID 62332093
1-fluoro-3-nitrobenzene;sulfur trioxide
CID 167661335
N-[(2,6-difluorophenyl)methyl]-2-fluoro-5-nitroaniline
CID 43719047

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-fluoro-5-nitrobenzenesulfinamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-fluoro-5-nitrobenzenesulfinamide (CID 156859778) is N-(2,6-dimethylphenyl)-2-fluoro-5-nitrobenzenesulfinamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-fluoro-5-nitrobenzenesulfinamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-fluoro-5-nitrobenzenesulfinamide is Cc1cccc(C)c1NS(=O)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-fluoro-5-nitrobenzenesulfinamide?
The InChIKey is XCBGSQMHYXTJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O3S/c1-9-4-3-5-10(2)14(9)16-21(20)13-8-11(17(18)19)6-7-12(13)15/h3-8,16H,1-2H3.
What are the key properties of N-(2,6-dimethylphenyl)-2-fluoro-5-nitrobenzenesulfinamide?
N-(2,6-dimethylphenyl)-2-fluoro-5-nitrobenzenesulfinamide has a molecular weight of 308.33 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-fluoro-5-nitrobenzenesulfinamide is sourced from PubChem (CID 156859778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).