4-fluoro-2,6-dimethyl-3-nitro-N-prop-2-ynylbenzenesulfonamide

C11H11FN2O4S — CID 107326630

IUPAC4-fluoro-2,6-dimethyl-3-nitro-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCNS(=O)(=O)c1c(C)cc(F)c([N+](=O)[O-])c1C
InChIInChI=1S/C11H11FN2O4S/c1-4-5-13-19(17,18)11-7(2)6-9(12)10(8(11)3)14(15)16/h1,6,13H,5H2,2-3H3
InChIKeyZHDREHJIOXWQOD-UHFFFAOYSA-N
MW286.28 g/mol
LogP1.26
Rot. Bonds4

About 4-fluoro-2,6-dimethyl-3-nitro-N-prop-2-ynylbenzenesulfonamide

4-fluoro-2,6-dimethyl-3-nitro-N-prop-2-ynylbenzenesulfonamide (PubChem CID 107326630) has the molecular formula C11H11FN2O4S and a molecular weight of 286.28 g/mol. Its IUPAC name is 4-fluoro-2,6-dimethyl-3-nitro-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-2,6-dimethyl-3-nitro-N-prop-2-ynylbenzenesulfonamide
PubChem CID107326630
Molecular FormulaC11H11FN2O4S
Molecular Weight286.28 g/mol
Exact Mass286.04
IUPAC Name4-fluoro-2,6-dimethyl-3-nitro-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCNS(=O)(=O)c1c(C)cc(F)c([N+](=O)[O-])c1C
InChIInChI=1S/C11H11FN2O4S/c1-4-5-13-19(17,18)11-7(2)6-9(12)10(8(11)3)14(15)16/h1,6,13H,5H2,2-3H3
InChIKeyZHDREHJIOXWQOD-UHFFFAOYSA-N
XLogP1.26
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 51.26
H-Bond Donors ≤ 51
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-fluoro-2,6-dimethyl-3-nitro-N-prop-2-ynylbenzenesulfonamide 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-(3-aminopropyl)-4-fluoro-2,6-dimethyl-3-nitrobenzenesulfonamide
CID 107326980
4-fluoro-N-[(2R)-2-hydroxypropyl]-2,6-dimethyl-3-nitrobenzenesulfonamide
CID 107856809
4-fluoro-N,2,6-trimethyl-3-nitro-N-prop-2-ynylbenzenesulfonamide
CID 107327357
4-fluoro-2,6-dimethyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 107326405
4-fluoro-2,6-dimethyl-3-nitro-N-(oxetan-3-yl)benzenesulfonamide
CID 107327305
4-fluoro-3-methyl-5-nitro-N-prop-2-ynylbenzenesulfonamide
CID 113306303
3,4-dimethyl-5-nitro-N-prop-2-ynylbenzenesulfonamide
CID 60681266
2-fluoro-4-nitro-N-prop-2-ynylbenzenesulfonamide
CID 54978632
4-methyl-3-nitro-N-prop-2-ynylbenzenesulfonamide
CID 9356117
N-[(2R)-1-hydroxypropan-2-yl]-2,4,6-trimethyl-3-nitrobenzenesulfonamide
CID 104861889
1-(4-fluoro-2,6-dimethyl-3-nitrophenyl)sulfonylimidazolidin-2-one
CID 107326949
4-cyano-3-methyl-N-prop-2-ynylbenzenesulfonamide
CID 106832941

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2,6-dimethyl-3-nitro-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of 4-fluoro-2,6-dimethyl-3-nitro-N-prop-2-ynylbenzenesulfonamide (CID 107326630) is 4-fluoro-2,6-dimethyl-3-nitro-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for 4-fluoro-2,6-dimethyl-3-nitro-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for 4-fluoro-2,6-dimethyl-3-nitro-N-prop-2-ynylbenzenesulfonamide is C#CCNS(=O)(=O)c1c(C)cc(F)c([N+](=O)[O-])c1C.
What is the InChIKey of 4-fluoro-2,6-dimethyl-3-nitro-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is ZHDREHJIOXWQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O4S/c1-4-5-13-19(17,18)11-7(2)6-9(12)10(8(11)3)14(15)16/h1,6,13H,5H2,2-3H3.
What are the key properties of 4-fluoro-2,6-dimethyl-3-nitro-N-prop-2-ynylbenzenesulfonamide?
4-fluoro-2,6-dimethyl-3-nitro-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 286.28 g/mol, XLogP of 1.26, 4 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-3-nitro-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 107326630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).