4-fluoro-2,6-dimethyl-N-(3-methylbut-2-enyl)-3-nitrobenzenesulfonamide

C13H17FN2O4S — CID 106186652

IUPAC4-fluoro-2,6-dimethyl-N-(3-methylbut-2-enyl)-3-nitrobenzenesulfonamide
SMILESCC(C)=CCNS(=O)(=O)c1c(C)cc(F)c([N+](=O)[O-])c1C
InChIInChI=1S/C13H17FN2O4S/c1-8(2)5-6-15-21(19,20)13-9(3)7-11(14)12(10(13)4)16(17)18/h5,7,15H,6H2,1-4H3
InChIKeyOCWDCIAVAWMKFE-UHFFFAOYSA-N
MW316.35 g/mol
LogP2.60
Rot. Bonds5

About 4-fluoro-2,6-dimethyl-N-(3-methylbut-2-enyl)-3-nitrobenzenesulfonamide

4-fluoro-2,6-dimethyl-N-(3-methylbut-2-enyl)-3-nitrobenzenesulfonamide (PubChem CID 106186652) has the molecular formula C13H17FN2O4S and a molecular weight of 316.35 g/mol. Its IUPAC name is 4-fluoro-2,6-dimethyl-N-(3-methylbut-2-enyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-2,6-dimethyl-N-(3-methylbut-2-enyl)-3-nitrobenzenesulfonamide
PubChem CID106186652
Molecular FormulaC13H17FN2O4S
Molecular Weight316.35 g/mol
Exact Mass316.09
IUPAC Name4-fluoro-2,6-dimethyl-N-(3-methylbut-2-enyl)-3-nitrobenzenesulfonamide
SMILESCC(C)=CCNS(=O)(=O)c1c(C)cc(F)c([N+](=O)[O-])c1C
InChIInChI=1S/C13H17FN2O4S/c1-8(2)5-6-15-21(19,20)13-9(3)7-11(14)12(10(13)4)16(17)18/h5,7,15H,6H2,1-4H3
InChIKeyOCWDCIAVAWMKFE-UHFFFAOYSA-N
XLogP2.60
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-(3-methylbutyl)-3-nitrobenzenesulfonamide
CID 2956165
2,4-Dimethyl-5-nitrobenzenesulfonyl fluoride
CID 5082100
4-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2836744
[(4-Methyl-3-nitrophenyl)sulfonyl]prop-2-enylamine
CID 2889732
Benzenesulfonamide, N-(4-fluorophenyl)-2-methyl-5-nitro-
CID 2796540
N-[(Z)-4-(4-fluorophenyl)hex-4-enyl]-3-nitrobenzenesulfonamide
CID 135073749
1-((2,4,6-Trimethyl-3-nitrophenyl)sulfonyl)piperidine
CID 2849274
N-(2,4-dimethylpentan-3-yl)-4-methyl-3-nitrobenzenesulfonamide
CID 2899722
N-(2-ethylphenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2921326
N-[2-(cyclohex-1-en-1-yl)ethyl]-4-methyl-3-nitrobenzenesulfonamide
CID 2928475
2,4,6-Trimethyl-3-nitrobenzene-1-sulfonyl chloride
CID 14919141
N-(2-fluorophenyl)-2-methyl-5-nitrobenzene-1-sulfonamide
CID 7107842

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2,6-dimethyl-N-(3-methylbut-2-enyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-fluoro-2,6-dimethyl-N-(3-methylbut-2-enyl)-3-nitrobenzenesulfonamide (CID 106186652) is 4-fluoro-2,6-dimethyl-N-(3-methylbut-2-enyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-fluoro-2,6-dimethyl-N-(3-methylbut-2-enyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-fluoro-2,6-dimethyl-N-(3-methylbut-2-enyl)-3-nitrobenzenesulfonamide is CC(C)=CCNS(=O)(=O)c1c(C)cc(F)c([N+](=O)[O-])c1C.
What is the InChIKey of 4-fluoro-2,6-dimethyl-N-(3-methylbut-2-enyl)-3-nitrobenzenesulfonamide?
The InChIKey is OCWDCIAVAWMKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4S/c1-8(2)5-6-15-21(19,20)13-9(3)7-11(14)12(10(13)4)16(17)18/h5,7,15H,6H2,1-4H3.
What are the key properties of 4-fluoro-2,6-dimethyl-N-(3-methylbut-2-enyl)-3-nitrobenzenesulfonamide?
4-fluoro-2,6-dimethyl-N-(3-methylbut-2-enyl)-3-nitrobenzenesulfonamide has a molecular weight of 316.35 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2,6-dimethyl-N-(3-methylbut-2-enyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 106186652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).