N-fluoro-N-[(E)-hept-3-en-1-yn-4-yl]sulfonylbenzenesulfonamide

C13H14FNO4S2 — CID 149093436

IUPACN-fluoro-N-[(E)-hept-3-en-1-yn-4-yl]sulfonylbenzenesulfonamide
SMILESC#C/C=C(\CCC)S(=O)(=O)N(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H14FNO4S2/c1-3-8-12(9-4-2)20(16,17)15(14)21(18,19)13-10-6-5-7-11-13/h1,5-8,10-11H,4,9H2,2H3/b12-8+
InChIKeyQSYHZUWPVWIVAO-XYOKQWHBSA-N
MW331.39 g/mol
LogP2.21
Rot. Bonds6

About N-fluoro-N-[(E)-hept-3-en-1-yn-4-yl]sulfonylbenzenesulfonamide

N-fluoro-N-[(E)-hept-3-en-1-yn-4-yl]sulfonylbenzenesulfonamide (PubChem CID 149093436) has the molecular formula C13H14FNO4S2 and a molecular weight of 331.39 g/mol. Its IUPAC name is N-fluoro-N-[(E)-hept-3-en-1-yn-4-yl]sulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-fluoro-N-[(E)-hept-3-en-1-yn-4-yl]sulfonylbenzenesulfonamide
PubChem CID149093436
Molecular FormulaC13H14FNO4S2
Molecular Weight331.39 g/mol
Exact Mass331.03
IUPAC NameN-fluoro-N-[(E)-hept-3-en-1-yn-4-yl]sulfonylbenzenesulfonamide
SMILESC#C/C=C(\CCC)S(=O)(=O)N(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H14FNO4S2/c1-3-8-12(9-4-2)20(16,17)15(14)21(18,19)13-10-6-5-7-11-13/h1,5-8,10-11H,4,9H2,2H3/b12-8+
InChIKeyQSYHZUWPVWIVAO-XYOKQWHBSA-N
XLogP2.21
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-fluoro-N-[(E)-hept-3-en-1-yn-4-yl]sulfonylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-dipropylbenzenesulfonamide
CID 4053954
N-fluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfonylbenzenesulfonamide
CID 145127504
N,N-dipropylbenzenesulfonamide;dihydrochloride
CID 142038428
N-[(2S)-2-hydroxypropyl]-N-propylbenzenesulfonamide
CID 59164206
3-[benzenesulfonyl-[2-[benzenesulfonyl(2-carboxyethyl)amino]ethyl]amino]propanoic acid
CID 21496766
N-(bromomethyl)-N-methylbenzenesulfonamide
CID 66916911
N-(benzenesulfonyl)-N-ethylacetamide
CID 138792566
N-benzyl-N-ethylbenzenesulfonamide
CID 668950
2-[benzenesulfonyl-[(2-chlorophenyl)methyl]amino]propanoic acid
CID 23645760
4-(benzenesulfonamido)-N,N-dipropylbenzenesulfonamide
CID 1213371
S-(benzenesulfonyl) butanethioate
CID 174640260
N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 60763176

Frequently Asked Questions

What is the IUPAC name of N-fluoro-N-[(E)-hept-3-en-1-yn-4-yl]sulfonylbenzenesulfonamide?
The IUPAC name of N-fluoro-N-[(E)-hept-3-en-1-yn-4-yl]sulfonylbenzenesulfonamide (CID 149093436) is N-fluoro-N-[(E)-hept-3-en-1-yn-4-yl]sulfonylbenzenesulfonamide.
What is the SMILES notation for N-fluoro-N-[(E)-hept-3-en-1-yn-4-yl]sulfonylbenzenesulfonamide?
The canonical SMILES for N-fluoro-N-[(E)-hept-3-en-1-yn-4-yl]sulfonylbenzenesulfonamide is C#C/C=C(\CCC)S(=O)(=O)N(F)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-fluoro-N-[(E)-hept-3-en-1-yn-4-yl]sulfonylbenzenesulfonamide?
The InChIKey is QSYHZUWPVWIVAO-XYOKQWHBSA-N. The full InChI is InChI=1S/C13H14FNO4S2/c1-3-8-12(9-4-2)20(16,17)15(14)21(18,19)13-10-6-5-7-11-13/h1,5-8,10-11H,4,9H2,2H3/b12-8+.
What are the key properties of N-fluoro-N-[(E)-hept-3-en-1-yn-4-yl]sulfonylbenzenesulfonamide?
N-fluoro-N-[(E)-hept-3-en-1-yn-4-yl]sulfonylbenzenesulfonamide has a molecular weight of 331.39 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-fluoro-N-[(E)-hept-3-en-1-yn-4-yl]sulfonylbenzenesulfonamide is sourced from PubChem (CID 149093436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).