3-N-pent-4-en-2-ylbenzene-1,3-disulfonamide

C11H16N2O4S2 — CID 115632091

IUPAC3-N-pent-4-en-2-ylbenzene-1,3-disulfonamide
SMILESC=CCC(C)NS(=O)(=O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C11H16N2O4S2/c1-3-5-9(2)13-19(16,17)11-7-4-6-10(8-11)18(12,14)15/h3-4,6-9,13H,1,5H2,2H3,(H2,12,14,15)
InChIKeyMLGAFMBEBSDMRL-UHFFFAOYSA-N
MW304.39 g/mol
LogP0.58
Rot. Bonds6

About 3-N-pent-4-en-2-ylbenzene-1,3-disulfonamide

3-N-pent-4-en-2-ylbenzene-1,3-disulfonamide (PubChem CID 115632091) has the molecular formula C11H16N2O4S2 and a molecular weight of 304.39 g/mol. Its IUPAC name is 3-N-pent-4-en-2-ylbenzene-1,3-disulfonamide.

Molecular Properties

Compound Name3-N-pent-4-en-2-ylbenzene-1,3-disulfonamide
PubChem CID115632091
Molecular FormulaC11H16N2O4S2
Molecular Weight304.39 g/mol
Exact Mass304.06
IUPAC Name3-N-pent-4-en-2-ylbenzene-1,3-disulfonamide
SMILESC=CCC(C)NS(=O)(=O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C11H16N2O4S2/c1-3-5-9(2)13-19(16,17)11-7-4-6-10(8-11)18(12,14)15/h3-4,6-9,13H,1,5H2,2H3,(H2,12,14,15)
InChIKeyMLGAFMBEBSDMRL-UHFFFAOYSA-N
XLogP0.58
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-N-[(2S)-4-phenylbutan-2-yl]benzene-1,3-disulfonamide
CID 31700846
3-N-[(2R)-1-(furan-2-yl)propan-2-yl]benzene-1,3-disulfonamide
CID 97020376
4-acetyl-N-pent-4-en-2-ylbenzenesulfonamide
CID 113237505
3-N-(1-cyclobutylethyl)benzene-1,3-disulfonamide
CID 115767059
3-N-[(1S)-1-(4-fluorophenyl)ethyl]benzene-1,3-disulfonamide
CID 30286902
3-N-(1-aminopentan-2-yl)benzene-1,3-disulfonamide
CID 65193230
1-methylsulfonyl-3-pent-4-en-2-ylbenzene
CID 83926488
benzene-1,3-disulfonamide
CID 3090044
4-[1-(pent-4-en-2-ylamino)ethyl]benzenesulfonamide
CID 115898648
4-amino-2-methoxy-N-pent-4-en-2-ylbenzenesulfonamide
CID 113466272
4-N-(4-methylpentan-2-yl)benzene-1,4-disulfonamide
CID 43372522
4-amino-2-cyano-N-pent-4-en-2-ylbenzenesulfonamide
CID 113466265

Frequently Asked Questions

What is the IUPAC name of 3-N-pent-4-en-2-ylbenzene-1,3-disulfonamide?
The IUPAC name of 3-N-pent-4-en-2-ylbenzene-1,3-disulfonamide (CID 115632091) is 3-N-pent-4-en-2-ylbenzene-1,3-disulfonamide.
What is the SMILES notation for 3-N-pent-4-en-2-ylbenzene-1,3-disulfonamide?
The canonical SMILES for 3-N-pent-4-en-2-ylbenzene-1,3-disulfonamide is C=CCC(C)NS(=O)(=O)c1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 3-N-pent-4-en-2-ylbenzene-1,3-disulfonamide?
The InChIKey is MLGAFMBEBSDMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S2/c1-3-5-9(2)13-19(16,17)11-7-4-6-10(8-11)18(12,14)15/h3-4,6-9,13H,1,5H2,2H3,(H2,12,14,15).
What are the key properties of 3-N-pent-4-en-2-ylbenzene-1,3-disulfonamide?
3-N-pent-4-en-2-ylbenzene-1,3-disulfonamide has a molecular weight of 304.39 g/mol, XLogP of 0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-pent-4-en-2-ylbenzene-1,3-disulfonamide is sourced from PubChem (CID 115632091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).