4-fluoro-3-methyl-5-nitro-N-prop-2-ynylbenzenesulfonamide

C10H9FN2O4S — CID 113306303

IUPAC4-fluoro-3-methyl-5-nitro-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCNS(=O)(=O)c1cc(C)c(F)c([N+](=O)[O-])c1
InChIInChI=1S/C10H9FN2O4S/c1-3-4-12-18(16,17)8-5-7(2)10(11)9(6-8)13(14)15/h1,5-6,12H,4H2,2H3
InChIKeyKRTNXPFBNDVINC-UHFFFAOYSA-N
MW272.26 g/mol
LogP0.95
Rot. Bonds4

About 4-fluoro-3-methyl-5-nitro-N-prop-2-ynylbenzenesulfonamide

4-fluoro-3-methyl-5-nitro-N-prop-2-ynylbenzenesulfonamide (PubChem CID 113306303) has the molecular formula C10H9FN2O4S and a molecular weight of 272.26 g/mol. Its IUPAC name is 4-fluoro-3-methyl-5-nitro-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-3-methyl-5-nitro-N-prop-2-ynylbenzenesulfonamide
PubChem CID113306303
Molecular FormulaC10H9FN2O4S
Molecular Weight272.26 g/mol
Exact Mass272.03
IUPAC Name4-fluoro-3-methyl-5-nitro-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCNS(=O)(=O)c1cc(C)c(F)c([N+](=O)[O-])c1
InChIInChI=1S/C10H9FN2O4S/c1-3-4-12-18(16,17)8-5-7(2)10(11)9(6-8)13(14)15/h1,5-6,12H,4H2,2H3
InChIKeyKRTNXPFBNDVINC-UHFFFAOYSA-N
XLogP0.95
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 50.95
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'}

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Related Compounds

3,4-dimethyl-5-nitro-N-prop-2-ynylbenzenesulfonamide
CID 60681266
4-methyl-3-nitro-N-prop-2-ynylbenzenesulfonamide
CID 9356117
N-(2,2-dimethylpropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
CID 115421914
4-fluoro-3-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitrobenzenesulfonamide
CID 115421983
N-(3-aminopropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
CID 115421926
4-fluoro-3-methyl-5-nitro-N-piperidin-1-ylbenzenesulfonamide
CID 83017405
N-[3-(dimethylamino)propyl]-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
CID 115421814
N-[(1-ethylcyclopropyl)methyl]-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
CID 103896429
4-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-3-methyl-5-nitrobenzenesulfonamide
CID 115421893
4-fluoro-3-methyl-5-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 115421786
4-fluoro-3-methyl-5-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 107856720
4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-3-methyl-5-nitrobenzenesulfonamide
CID 105061075

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methyl-5-nitro-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of 4-fluoro-3-methyl-5-nitro-N-prop-2-ynylbenzenesulfonamide (CID 113306303) is 4-fluoro-3-methyl-5-nitro-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for 4-fluoro-3-methyl-5-nitro-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for 4-fluoro-3-methyl-5-nitro-N-prop-2-ynylbenzenesulfonamide is C#CCNS(=O)(=O)c1cc(C)c(F)c([N+](=O)[O-])c1.
What is the InChIKey of 4-fluoro-3-methyl-5-nitro-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is KRTNXPFBNDVINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN2O4S/c1-3-4-12-18(16,17)8-5-7(2)10(11)9(6-8)13(14)15/h1,5-6,12H,4H2,2H3.
What are the key properties of 4-fluoro-3-methyl-5-nitro-N-prop-2-ynylbenzenesulfonamide?
4-fluoro-3-methyl-5-nitro-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 272.26 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methyl-5-nitro-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 113306303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).