3-amino-2,4-difluoro-N-pent-4-ynylbenzenesulfonamide

C11H12F2N2O2S — CID 114159860

IUPAC3-amino-2,4-difluoro-N-pent-4-ynylbenzenesulfonamide
SMILESC#CCCCNS(=O)(=O)c1ccc(F)c(N)c1F
InChIInChI=1S/C11H12F2N2O2S/c1-2-3-4-7-15-18(16,17)9-6-5-8(12)11(14)10(9)13/h1,5-6,15H,3-4,7,14H2
InChIKeyAFWNLYAJYSUQCR-UHFFFAOYSA-N
MW274.29 g/mol
LogP1.24
Rot. Bonds5

About 3-amino-2,4-difluoro-N-pent-4-ynylbenzenesulfonamide

3-amino-2,4-difluoro-N-pent-4-ynylbenzenesulfonamide (PubChem CID 114159860) has the molecular formula C11H12F2N2O2S and a molecular weight of 274.29 g/mol. Its IUPAC name is 3-amino-2,4-difluoro-N-pent-4-ynylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-2,4-difluoro-N-pent-4-ynylbenzenesulfonamide
PubChem CID114159860
Molecular FormulaC11H12F2N2O2S
Molecular Weight274.29 g/mol
Exact Mass274.06
IUPAC Name3-amino-2,4-difluoro-N-pent-4-ynylbenzenesulfonamide
SMILESC#CCCCNS(=O)(=O)c1ccc(F)c(N)c1F
InChIInChI=1S/C11H12F2N2O2S/c1-2-3-4-7-15-18(16,17)9-6-5-8(12)11(14)10(9)13/h1,5-6,15H,3-4,7,14H2
InChIKeyAFWNLYAJYSUQCR-UHFFFAOYSA-N
XLogP1.24
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 51.24
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-2,4-difluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 107343575
2,5-difluoro-N-pent-4-ynylbenzenesulfonamide
CID 103698123
3-amino-2,4-difluoro-N-(3-methylbutyl)benzenesulfonamide
CID 107343096
2-fluoro-1-N-pent-4-ynylbenzene-1,4-disulfonamide
CID 113242742
3-amino-2,4-difluoro-N-(3-hydroxybutyl)benzenesulfonamide
CID 107343624
3-amino-N-but-3-enyl-2,4-difluorobenzenesulfonamide
CID 107343822
2-amino-5-chloro-N-hex-5-ynylbenzenesulfonamide
CID 106208461
3-amino-2,4-difluoro-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 107343857
2-amino-4-bromo-N-pent-4-ynylbenzenesulfonamide
CID 114159863
3-amino-N-(2-bromoprop-2-enyl)-2,4-difluorobenzenesulfonamide
CID 107343821
3-amino-5-fluoro-4-methyl-N-pent-4-ynylbenzenesulfonamide
CID 114159871
4-amino-2-cyano-N-pent-4-ynylbenzenesulfonamide
CID 106219873

Frequently Asked Questions

What is the IUPAC name of 3-amino-2,4-difluoro-N-pent-4-ynylbenzenesulfonamide?
The IUPAC name of 3-amino-2,4-difluoro-N-pent-4-ynylbenzenesulfonamide (CID 114159860) is 3-amino-2,4-difluoro-N-pent-4-ynylbenzenesulfonamide.
What is the SMILES notation for 3-amino-2,4-difluoro-N-pent-4-ynylbenzenesulfonamide?
The canonical SMILES for 3-amino-2,4-difluoro-N-pent-4-ynylbenzenesulfonamide is C#CCCCNS(=O)(=O)c1ccc(F)c(N)c1F.
What is the InChIKey of 3-amino-2,4-difluoro-N-pent-4-ynylbenzenesulfonamide?
The InChIKey is AFWNLYAJYSUQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O2S/c1-2-3-4-7-15-18(16,17)9-6-5-8(12)11(14)10(9)13/h1,5-6,15H,3-4,7,14H2.
What are the key properties of 3-amino-2,4-difluoro-N-pent-4-ynylbenzenesulfonamide?
3-amino-2,4-difluoro-N-pent-4-ynylbenzenesulfonamide has a molecular weight of 274.29 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2,4-difluoro-N-pent-4-ynylbenzenesulfonamide is sourced from PubChem (CID 114159860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).