2-N-pent-1-yn-3-ylbenzene-1,2-disulfonamide

C11H14N2O4S2 — CID 114160694

IUPAC2-N-pent-1-yn-3-ylbenzene-1,2-disulfonamide
SMILESC#CC(CC)NS(=O)(=O)c1ccccc1S(N)(=O)=O
InChIInChI=1S/C11H14N2O4S2/c1-3-9(4-2)13-19(16,17)11-8-6-5-7-10(11)18(12,14)15/h1,5-9,13H,4H2,2H3,(H2,12,14,15)
InChIKeyJNEGYLDBRLWEMI-UHFFFAOYSA-N
MW302.38 g/mol
LogP0.02
Rot. Bonds5

About 2-N-pent-1-yn-3-ylbenzene-1,2-disulfonamide

2-N-pent-1-yn-3-ylbenzene-1,2-disulfonamide (PubChem CID 114160694) has the molecular formula C11H14N2O4S2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 2-N-pent-1-yn-3-ylbenzene-1,2-disulfonamide.

Molecular Properties

Compound Name2-N-pent-1-yn-3-ylbenzene-1,2-disulfonamide
PubChem CID114160694
Molecular FormulaC11H14N2O4S2
Molecular Weight302.38 g/mol
Exact Mass302.04
IUPAC Name2-N-pent-1-yn-3-ylbenzene-1,2-disulfonamide
SMILESC#CC(CC)NS(=O)(=O)c1ccccc1S(N)(=O)=O
InChIInChI=1S/C11H14N2O4S2/c1-3-9(4-2)13-19(16,17)11-8-6-5-7-10(11)18(12,14)15/h1,5-9,13H,4H2,2H3,(H2,12,14,15)
InChIKeyJNEGYLDBRLWEMI-UHFFFAOYSA-N
XLogP0.02
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-pent-1-yn-3-ylbenzenesulfonamide
CID 106898671
2-(pent-1-yn-3-ylamino)-N-propan-2-ylbenzenesulfonamide
CID 106231135
2-ethyl-N-(1-hydroxybut-3-yn-2-yl)benzenesulfonamide
CID 127266243
5-amino-2-ethoxy-N-pent-1-yn-3-ylbenzenesulfonamide
CID 106231931
5-amino-3-chloro-2-fluoro-N-pent-1-yn-3-ylbenzenesulfonamide
CID 114160396
2-amino-3-fluoro-N-hex-1-yn-3-ylbenzenesulfonamide
CID 106223729
2,4-dichloro-3-nitro-N-pent-1-yn-3-ylbenzenesulfonamide
CID 106228919
3-amino-4-chloro-N-pent-1-yn-3-ylbenzenesulfonamide
CID 106223680
3,4-difluoro-N-pent-1-yn-3-ylbenzenesulfonamide
CID 106898664
2-(difluoromethylsulfonyl)-N-pent-1-yn-3-ylaniline
CID 106231311
4-amino-N-pent-1-yn-3-ylthiophene-2-sulfonamide
CID 106223579
5-bromo-2-chloro-N-pent-1-yn-3-ylpyridine-3-sulfonamide
CID 106898775

Frequently Asked Questions

What is the IUPAC name of 2-N-pent-1-yn-3-ylbenzene-1,2-disulfonamide?
The IUPAC name of 2-N-pent-1-yn-3-ylbenzene-1,2-disulfonamide (CID 114160694) is 2-N-pent-1-yn-3-ylbenzene-1,2-disulfonamide.
What is the SMILES notation for 2-N-pent-1-yn-3-ylbenzene-1,2-disulfonamide?
The canonical SMILES for 2-N-pent-1-yn-3-ylbenzene-1,2-disulfonamide is C#CC(CC)NS(=O)(=O)c1ccccc1S(N)(=O)=O.
What is the InChIKey of 2-N-pent-1-yn-3-ylbenzene-1,2-disulfonamide?
The InChIKey is JNEGYLDBRLWEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S2/c1-3-9(4-2)13-19(16,17)11-8-6-5-7-10(11)18(12,14)15/h1,5-9,13H,4H2,2H3,(H2,12,14,15).
What are the key properties of 2-N-pent-1-yn-3-ylbenzene-1,2-disulfonamide?
2-N-pent-1-yn-3-ylbenzene-1,2-disulfonamide has a molecular weight of 302.38 g/mol, XLogP of 0.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-pent-1-yn-3-ylbenzene-1,2-disulfonamide is sourced from PubChem (CID 114160694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).