3-amino-5-fluoro-4-methyl-N-pent-4-ynylbenzenesulfonamide

C12H15FN2O2S — CID 114159871

IUPAC3-amino-5-fluoro-4-methyl-N-pent-4-ynylbenzenesulfonamide
SMILESC#CCCCNS(=O)(=O)c1cc(N)c(C)c(F)c1
InChIInChI=1S/C12H15FN2O2S/c1-3-4-5-6-15-18(16,17)10-7-11(13)9(2)12(14)8-10/h1,7-8,15H,4-6,14H2,2H3
InChIKeyWKTLPHAWCXJXDI-UHFFFAOYSA-N
MW270.33 g/mol
LogP1.41
Rot. Bonds5

About 3-amino-5-fluoro-4-methyl-N-pent-4-ynylbenzenesulfonamide

3-amino-5-fluoro-4-methyl-N-pent-4-ynylbenzenesulfonamide (PubChem CID 114159871) has the molecular formula C12H15FN2O2S and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-amino-5-fluoro-4-methyl-N-pent-4-ynylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-fluoro-4-methyl-N-pent-4-ynylbenzenesulfonamide
PubChem CID114159871
Molecular FormulaC12H15FN2O2S
Molecular Weight270.33 g/mol
Exact Mass270.08
IUPAC Name3-amino-5-fluoro-4-methyl-N-pent-4-ynylbenzenesulfonamide
SMILESC#CCCCNS(=O)(=O)c1cc(N)c(C)c(F)c1
InChIInChI=1S/C12H15FN2O2S/c1-3-4-5-6-15-18(16,17)10-7-11(13)9(2)12(14)8-10/h1,7-8,15H,4-6,14H2,2H3
InChIKeyWKTLPHAWCXJXDI-UHFFFAOYSA-N
XLogP1.41
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-5-fluoro-N-hex-5-ynyl-4-methylbenzenesulfonamide
CID 106208467
3-amino-N-butyl-5-fluoro-4-methylbenzenesulfonamide
CID 116791407
3-amino-5-fluoro-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide
CID 116791454
3-amino-5-fluoro-N-hexyl-4-methylbenzenesulfonamide
CID 116791617
3-amino-4-methyl-N-pent-4-ynylbenzenesulfonamide
CID 114159874
3-amino-5-fluoro-4-methyl-N-[2-(methylsulfamoyl)ethyl]benzenesulfonamide
CID 106333363
3-amino-N-[2-(dimethylsulfamoyl)ethyl]-5-fluoro-4-methylbenzenesulfonamide
CID 106333627
N-[2-[(3-amino-5-fluoro-4-methylphenyl)sulfonylamino]ethyl]acetamide
CID 116791512
3-[(3-amino-5-fluoro-4-methylphenyl)sulfonylamino]-N-methylpropanamide
CID 116791774
3-amino-N-(2-butoxyethyl)-5-fluoro-4-methylbenzenesulfonamide
CID 116791681
3-amino-5-fluoro-N-[2-(2-hydroxyethoxy)ethyl]-4-methylbenzenesulfonamide
CID 116791811
3-amino-5-fluoro-N-[(1-hydroxycyclopentyl)methyl]-4-methylbenzenesulfonamide
CID 116791950

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-fluoro-4-methyl-N-pent-4-ynylbenzenesulfonamide?
The IUPAC name of 3-amino-5-fluoro-4-methyl-N-pent-4-ynylbenzenesulfonamide (CID 114159871) is 3-amino-5-fluoro-4-methyl-N-pent-4-ynylbenzenesulfonamide.
What is the SMILES notation for 3-amino-5-fluoro-4-methyl-N-pent-4-ynylbenzenesulfonamide?
The canonical SMILES for 3-amino-5-fluoro-4-methyl-N-pent-4-ynylbenzenesulfonamide is C#CCCCNS(=O)(=O)c1cc(N)c(C)c(F)c1.
What is the InChIKey of 3-amino-5-fluoro-4-methyl-N-pent-4-ynylbenzenesulfonamide?
The InChIKey is WKTLPHAWCXJXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O2S/c1-3-4-5-6-15-18(16,17)10-7-11(13)9(2)12(14)8-10/h1,7-8,15H,4-6,14H2,2H3.
What are the key properties of 3-amino-5-fluoro-4-methyl-N-pent-4-ynylbenzenesulfonamide?
3-amino-5-fluoro-4-methyl-N-pent-4-ynylbenzenesulfonamide has a molecular weight of 270.33 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-fluoro-4-methyl-N-pent-4-ynylbenzenesulfonamide is sourced from PubChem (CID 114159871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).