4-amino-3-fluoro-N-propyl-N-prop-2-ynylbenzenesulfonamide

C12H15FN2O2S — CID 82843671

IUPAC4-amino-3-fluoro-N-propyl-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(CCC)S(=O)(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C12H15FN2O2S/c1-3-7-15(8-4-2)18(16,17)10-5-6-12(14)11(13)9-10/h1,5-6,9H,4,7-8,14H2,2H3
InChIKeyUZIKDRUGWYXEHP-UHFFFAOYSA-N
MW270.33 g/mol
LogP1.44
Rot. Bonds5

About 4-amino-3-fluoro-N-propyl-N-prop-2-ynylbenzenesulfonamide

4-amino-3-fluoro-N-propyl-N-prop-2-ynylbenzenesulfonamide (PubChem CID 82843671) has the molecular formula C12H15FN2O2S and a molecular weight of 270.33 g/mol. Its IUPAC name is 4-amino-3-fluoro-N-propyl-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-fluoro-N-propyl-N-prop-2-ynylbenzenesulfonamide
PubChem CID82843671
Molecular FormulaC12H15FN2O2S
Molecular Weight270.33 g/mol
Exact Mass270.08
IUPAC Name4-amino-3-fluoro-N-propyl-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(CCC)S(=O)(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C12H15FN2O2S/c1-3-7-15(8-4-2)18(16,17)10-5-6-12(14)11(13)9-10/h1,5-6,9H,4,7-8,14H2,2H3
InChIKeyUZIKDRUGWYXEHP-UHFFFAOYSA-N
XLogP1.44
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-fluoro-N-methyl-N-propylbenzenesulfonamide
CID 82843782
3-nitro-N-propyl-N-prop-2-ynylbenzenesulfonamide
CID 78970246
3-chloro-4-(methylaminomethyl)-N-propyl-N-prop-2-ynylbenzenesulfonamide
CID 107091595
4-amino-N-[2-(dimethylamino)ethyl]-3-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 82845498
3-amino-N-ethyl-5-fluoro-4-methoxy-N-prop-2-ynylbenzenesulfonamide
CID 114626004
3-amino-5-fluoro-4-methyl-N,N-dipropylbenzenesulfonamide
CID 116791316
N-(cyanomethyl)-3-fluoro-4-nitro-N-propylbenzenesulfonamide
CID 82854137
ethyl 2-[(4-amino-3-fluorophenyl)sulfonyl-ethylamino]acetate
CID 82844557
N-(3-amino-2,2-dimethylpropyl)-3-fluoro-4-methyl-N-propylbenzenesulfonamide
CID 79664134
3-amino-N-butyl-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 61111452
methyl 2-[4-[propyl(prop-2-ynyl)sulfamoyl]phenyl]acetate
CID 78958953
4-amino-3-fluoro-N,N-bis(trideuteriomethyl)benzenesulfonamide
CID 172634820

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-fluoro-N-propyl-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of 4-amino-3-fluoro-N-propyl-N-prop-2-ynylbenzenesulfonamide (CID 82843671) is 4-amino-3-fluoro-N-propyl-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for 4-amino-3-fluoro-N-propyl-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for 4-amino-3-fluoro-N-propyl-N-prop-2-ynylbenzenesulfonamide is C#CCN(CCC)S(=O)(=O)c1ccc(N)c(F)c1.
What is the InChIKey of 4-amino-3-fluoro-N-propyl-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is UZIKDRUGWYXEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O2S/c1-3-7-15(8-4-2)18(16,17)10-5-6-12(14)11(13)9-10/h1,5-6,9H,4,7-8,14H2,2H3.
What are the key properties of 4-amino-3-fluoro-N-propyl-N-prop-2-ynylbenzenesulfonamide?
4-amino-3-fluoro-N-propyl-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 270.33 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-fluoro-N-propyl-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 82843671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).