4-ethynylbenzenesulfonamide

C16H14N2O4S2 — CID 87926741

IUPAC4-ethynylbenzenesulfonamide
SMILESC#Cc1ccc(S(N)(=O)=O)cc1.C#Cc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/2C8H7NO2S/c2*1-2-7-3-5-8(6-4-7)12(9,10)11/h2*1,3-6H,(H2,9,10,11)
InChIKeyXGWCHAXSVBYOTJ-UHFFFAOYSA-N
MW362.43 g/mol
LogP0.63
Rot. Bonds2

About 4-ethynylbenzenesulfonamide

4-ethynylbenzenesulfonamide (PubChem CID 87926741) has the molecular formula C16H14N2O4S2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 4-ethynylbenzenesulfonamide.

Molecular Properties

Compound Name4-ethynylbenzenesulfonamide
PubChem CID87926741
Molecular FormulaC16H14N2O4S2
Molecular Weight362.43 g/mol
Exact Mass362.04
IUPAC Name4-ethynylbenzenesulfonamide
SMILESC#Cc1ccc(S(N)(=O)=O)cc1.C#Cc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/2C8H7NO2S/c2*1-2-7-3-5-8(6-4-7)12(9,10)11/h2*1,3-6H,(H2,9,10,11)
InChIKeyXGWCHAXSVBYOTJ-UHFFFAOYSA-N
XLogP0.63
TPSA120.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 50.63
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

(4-ethynylphenyl)methanesulfonamide
CID 118609326
3-ethynyl-5-nitrobenzenesulfonamide
CID 139535214
CID 159358457
CID 159358457
CID 6327779
CID 6327779
bis(4-methylbenzenesulfonamide);selane
CID 173300479
4-fluorobenzenesulfonamide;hydroiodide
CID 175106101
sodium;4-aminobenzenesulfonamide;hydride
CID 173094657
methane;4-methylbenzenesulfonamide
CID 66673954
N-(4-ethynylphenyl)-4-(methylamino)benzenesulfonamide
CID 174599338
4-isocyanatobenzenesulfonamide
CID 21494023
acetonitrile;4-methylbenzenesulfonamide
CID 67578872
4-bromobenzenesulfonamide;ethane
CID 143929211

Frequently Asked Questions

What is the IUPAC name of 4-ethynylbenzenesulfonamide?
The IUPAC name of 4-ethynylbenzenesulfonamide (CID 87926741) is 4-ethynylbenzenesulfonamide.
What is the SMILES notation for 4-ethynylbenzenesulfonamide?
The canonical SMILES for 4-ethynylbenzenesulfonamide is C#Cc1ccc(S(N)(=O)=O)cc1.C#Cc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-ethynylbenzenesulfonamide?
The InChIKey is XGWCHAXSVBYOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H7NO2S/c2*1-2-7-3-5-8(6-4-7)12(9,10)11/h2*1,3-6H,(H2,9,10,11).
What are the key properties of 4-ethynylbenzenesulfonamide?
4-ethynylbenzenesulfonamide has a molecular weight of 362.43 g/mol, XLogP of 0.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynylbenzenesulfonamide is sourced from PubChem (CID 87926741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).