4-amino-N-but-2-ynyl-2,6-difluorobenzenesulfonamide

C10H10F2N2O2S — CID 113464456

IUPAC4-amino-N-but-2-ynyl-2,6-difluorobenzenesulfonamide
SMILESCC#CCNS(=O)(=O)c1c(F)cc(N)cc1F
InChIInChI=1S/C10H10F2N2O2S/c1-2-3-4-14-17(15,16)10-8(11)5-7(13)6-9(10)12/h5-6,14H,4,13H2,1H3
InChIKeySJJFJLAQBFQCHA-UHFFFAOYSA-N
MW260.26 g/mol
LogP0.85
Rot. Bonds3

About 4-amino-N-but-2-ynyl-2,6-difluorobenzenesulfonamide

4-amino-N-but-2-ynyl-2,6-difluorobenzenesulfonamide (PubChem CID 113464456) has the molecular formula C10H10F2N2O2S and a molecular weight of 260.26 g/mol. Its IUPAC name is 4-amino-N-but-2-ynyl-2,6-difluorobenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-but-2-ynyl-2,6-difluorobenzenesulfonamide
PubChem CID113464456
Molecular FormulaC10H10F2N2O2S
Molecular Weight260.26 g/mol
Exact Mass260.04
IUPAC Name4-amino-N-but-2-ynyl-2,6-difluorobenzenesulfonamide
SMILESCC#CCNS(=O)(=O)c1c(F)cc(N)cc1F
InChIInChI=1S/C10H10F2N2O2S/c1-2-3-4-14-17(15,16)10-8(11)5-7(13)6-9(10)12/h5-6,14H,4,13H2,1H3
InChIKeySJJFJLAQBFQCHA-UHFFFAOYSA-N
XLogP0.85
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 50.85
H-Bond Donors ≤ 52
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-2,6-dibromo-N-but-2-ynylbenzenesulfonamide
CID 113464460
4-amino-N-[2-(dimethylsulfamoyl)ethyl]-2,6-difluorobenzenesulfonamide
CID 106333567
4-amino-2,6-difluoro-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 60985509
4-amino-N-(2,3-dihydroxypropyl)-2,6-difluorobenzenesulfonamide
CID 66174828
N-(cyanomethyl)-2,4,6-trifluorobenzenesulfonamide
CID 60972331
4-amino-2,6-difluoro-N-[(2-methylcyclopentyl)methyl]benzenesulfonamide
CID 107416425
4-amino-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-2,6-difluorobenzenesulfonamide
CID 106140232
4-amino-2,6-difluoro-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide
CID 54889018
4-amino-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,6-difluorobenzenesulfonamide
CID 79223521
4-amino-2,6-difluoro-N-[2-(2-hydroxyethyl)pentyl]benzenesulfonamide
CID 106113473
4-amino-2,6-difluoro-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 63280248
4-amino-2,6-difluoro-N-(2-methylpentan-3-yl)benzenesulfonamide
CID 61468709

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-but-2-ynyl-2,6-difluorobenzenesulfonamide?
The IUPAC name of 4-amino-N-but-2-ynyl-2,6-difluorobenzenesulfonamide (CID 113464456) is 4-amino-N-but-2-ynyl-2,6-difluorobenzenesulfonamide.
What is the SMILES notation for 4-amino-N-but-2-ynyl-2,6-difluorobenzenesulfonamide?
The canonical SMILES for 4-amino-N-but-2-ynyl-2,6-difluorobenzenesulfonamide is CC#CCNS(=O)(=O)c1c(F)cc(N)cc1F.
What is the InChIKey of 4-amino-N-but-2-ynyl-2,6-difluorobenzenesulfonamide?
The InChIKey is SJJFJLAQBFQCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2N2O2S/c1-2-3-4-14-17(15,16)10-8(11)5-7(13)6-9(10)12/h5-6,14H,4,13H2,1H3.
What are the key properties of 4-amino-N-but-2-ynyl-2,6-difluorobenzenesulfonamide?
4-amino-N-but-2-ynyl-2,6-difluorobenzenesulfonamide has a molecular weight of 260.26 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-but-2-ynyl-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 113464456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).