3-N-pent-3-ynylbenzene-1,3-disulfonamide

C11H14N2O4S2 — CID 115978023

IUPAC3-N-pent-3-ynylbenzene-1,3-disulfonamide
SMILESCC#CCCNS(=O)(=O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C11H14N2O4S2/c1-2-3-4-8-13-19(16,17)11-7-5-6-10(9-11)18(12,14)15/h5-7,9,13H,4,8H2,1H3,(H2,12,14,15)
InChIKeyYYNLLOJQKDTCGO-UHFFFAOYSA-N
MW302.38 g/mol
LogP0.03
Rot. Bonds5

About 3-N-pent-3-ynylbenzene-1,3-disulfonamide

3-N-pent-3-ynylbenzene-1,3-disulfonamide (PubChem CID 115978023) has the molecular formula C11H14N2O4S2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 3-N-pent-3-ynylbenzene-1,3-disulfonamide.

Molecular Properties

Compound Name3-N-pent-3-ynylbenzene-1,3-disulfonamide
PubChem CID115978023
Molecular FormulaC11H14N2O4S2
Molecular Weight302.38 g/mol
Exact Mass302.04
IUPAC Name3-N-pent-3-ynylbenzene-1,3-disulfonamide
SMILESCC#CCCNS(=O)(=O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C11H14N2O4S2/c1-2-3-4-8-13-19(16,17)11-7-5-6-10(9-11)18(12,14)15/h5-7,9,13H,4,8H2,1H3,(H2,12,14,15)
InChIKeyYYNLLOJQKDTCGO-UHFFFAOYSA-N
XLogP0.03
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 ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-pent-3-ynylbenzenesulfonamide
CID 115977985
2-hydroxy-5-(pent-3-ynylsulfamoyl)benzoic acid
CID 116642717
3-N-[2-(2-methoxyethylamino)ethyl]benzene-1,3-disulfonamide
CID 83036725
3-N-[2-(2-methylpropoxy)ethyl]benzene-1,3-disulfonamide
CID 115588283
3-N-[2-(2-hydroxyethoxy)ethyl]benzene-1,3-disulfonamide
CID 62497976
3-N-(2,2-difluoroethyl)benzene-1,3-disulfonamide
CID 79090939
benzene-1,3-disulfonamide
CID 3090044
3-[4-(methylamino)but-1-ynyl]benzenesulfonamide
CID 170464710
3-N-(2-pyridin-3-ylethyl)benzene-1,3-disulfonamide
CID 55560053
3-N-methoxybenzene-1,3-disulfonamide
CID 60713608
3-N-[3-(1-phenylethoxy)propyl]benzene-1,3-disulfonamide
CID 55697459
3-N-[2-(1H-imidazol-5-yl)ethyl]benzene-1,3-disulfonamide
CID 65231464

Frequently Asked Questions

What is the IUPAC name of 3-N-pent-3-ynylbenzene-1,3-disulfonamide?
The IUPAC name of 3-N-pent-3-ynylbenzene-1,3-disulfonamide (CID 115978023) is 3-N-pent-3-ynylbenzene-1,3-disulfonamide.
What is the SMILES notation for 3-N-pent-3-ynylbenzene-1,3-disulfonamide?
The canonical SMILES for 3-N-pent-3-ynylbenzene-1,3-disulfonamide is CC#CCCNS(=O)(=O)c1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 3-N-pent-3-ynylbenzene-1,3-disulfonamide?
The InChIKey is YYNLLOJQKDTCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S2/c1-2-3-4-8-13-19(16,17)11-7-5-6-10(9-11)18(12,14)15/h5-7,9,13H,4,8H2,1H3,(H2,12,14,15).
What are the key properties of 3-N-pent-3-ynylbenzene-1,3-disulfonamide?
3-N-pent-3-ynylbenzene-1,3-disulfonamide has a molecular weight of 302.38 g/mol, XLogP of 0.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-pent-3-ynylbenzene-1,3-disulfonamide is sourced from PubChem (CID 115978023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).