N-(2-fluorophenyl)-N,2-dimethyl-5-nitrobenzenesulfonamide

C14H13FN2O4S — CID 99580877

IUPACN-(2-fluorophenyl)-N,2-dimethyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)c1ccccc1F
InChIInChI=1S/C14H13FN2O4S/c1-10-7-8-11(17(18)19)9-14(10)22(20,21)16(2)13-6-4-3-5-12(13)15/h3-9H,1-2H3
InChIKeyIGVFXRWBGFGEQB-UHFFFAOYSA-N
MW324.33 g/mol
LogP2.87
Rot. Bonds4

About N-(2-fluorophenyl)-N,2-dimethyl-5-nitrobenzenesulfonamide

N-(2-fluorophenyl)-N,2-dimethyl-5-nitrobenzenesulfonamide (PubChem CID 99580877) has the molecular formula C14H13FN2O4S and a molecular weight of 324.33 g/mol. Its IUPAC name is N-(2-fluorophenyl)-N,2-dimethyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-N,2-dimethyl-5-nitrobenzenesulfonamide
PubChem CID99580877
Molecular FormulaC14H13FN2O4S
Molecular Weight324.33 g/mol
Exact Mass324.06
IUPAC NameN-(2-fluorophenyl)-N,2-dimethyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)c1ccccc1F
InChIInChI=1S/C14H13FN2O4S/c1-10-7-8-11(17(18)19)9-14(10)22(20,21)16(2)13-6-4-3-5-12(13)15/h3-9H,1-2H3
InChIKeyIGVFXRWBGFGEQB-UHFFFAOYSA-N
XLogP2.87
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

N-(2-bromophenyl)-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 100537727
N,2-dimethyl-5-nitro-N-phenylbenzenesulfonamide
CID 2920408
N-(3-chloro-4-methylphenyl)-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 100538866
N-(2-fluorophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 7107842
N,N-dibenzyl-2-methyl-5-nitrobenzenesulfonamide
CID 2900051
N-[2-(dimethylamino)ethyl]-2-methyl-5-nitro-N-phenylbenzenesulfonamide
CID 47085851
ethyl 3-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]benzoate
CID 100540686
2-methyl-2-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
CID 62817268
methyl 4-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]benzoate
CID 100538012
2-methyl-5-nitrobenzenesulfonyl chloride
CID 8457
2-(2-methyl-N-(2-methyl-5-nitrophenyl)sulfonyl-3-nitroanilino)acetic acid
CID 100540021
N-(4-chlorophenyl)-N-(difluoromethyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2920039

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-N,2-dimethyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-(2-fluorophenyl)-N,2-dimethyl-5-nitrobenzenesulfonamide (CID 99580877) is N-(2-fluorophenyl)-N,2-dimethyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-fluorophenyl)-N,2-dimethyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-fluorophenyl)-N,2-dimethyl-5-nitrobenzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)c1ccccc1F.
What is the InChIKey of N-(2-fluorophenyl)-N,2-dimethyl-5-nitrobenzenesulfonamide?
The InChIKey is IGVFXRWBGFGEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O4S/c1-10-7-8-11(17(18)19)9-14(10)22(20,21)16(2)13-6-4-3-5-12(13)15/h3-9H,1-2H3.
What are the key properties of N-(2-fluorophenyl)-N,2-dimethyl-5-nitrobenzenesulfonamide?
N-(2-fluorophenyl)-N,2-dimethyl-5-nitrobenzenesulfonamide has a molecular weight of 324.33 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-N,2-dimethyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 99580877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).