3-[1-(3-ethynylanilino)ethyl]benzenesulfonamide

C16H16N2O2S — CID 43755444

IUPAC3-[1-(3-ethynylanilino)ethyl]benzenesulfonamide
SMILESC#Cc1cccc(NC(C)c2cccc(S(N)(=O)=O)c2)c1
InChIInChI=1S/C16H16N2O2S/c1-3-13-6-4-8-15(10-13)18-12(2)14-7-5-9-16(11-14)21(17,19)20/h1,4-12,18H,2H3,(H2,17,19,20)
InChIKeyGHGXOIMHQZDOCL-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.49
Rot. Bonds4

About 3-[1-(3-ethynylanilino)ethyl]benzenesulfonamide

3-[1-(3-ethynylanilino)ethyl]benzenesulfonamide (PubChem CID 43755444) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 3-[1-(3-ethynylanilino)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[1-(3-ethynylanilino)ethyl]benzenesulfonamide
PubChem CID43755444
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name3-[1-(3-ethynylanilino)ethyl]benzenesulfonamide
SMILESC#Cc1cccc(NC(C)c2cccc(S(N)(=O)=O)c2)c1
InChIInChI=1S/C16H16N2O2S/c1-3-13-6-4-8-15(10-13)18-12(2)14-7-5-9-16(11-14)21(17,19)20/h1,4-12,18H,2H3,(H2,17,19,20)
InChIKeyGHGXOIMHQZDOCL-UHFFFAOYSA-N
XLogP2.49
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(3-fluoroanilino)ethyl]benzenesulfonamide
CID 43762132
3-[1-(3-ethylanilino)ethyl]benzenesulfonamide
CID 43765077
3-[1-(3,4-dimethylanilino)ethyl]benzenesulfonamide
CID 43761911
4-[1-(3-ethynylanilino)ethyl]phenol
CID 43189626
3-(1-pyridin-4-ylethylamino)benzenesulfonamide
CID 43193565
3-[1-(4-bromophenyl)ethylamino]benzenesulfonamide
CID 43102327
3-(1-pyridin-3-ylethylamino)benzenesulfonamide
CID 43193566
3-ethynyl-N-[1-(4-fluorophenyl)ethyl]aniline
CID 43189639
3-[1-(4-nitroanilino)ethyl]benzenesulfonamide
CID 78814728
5-[1-(3-ethynylanilino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 43200548
3-[1-[(6-cyano-3-pyridinyl)amino]ethyl]benzenesulfonamide
CID 133358707
3-[1-(propan-2-ylamino)ethyl]benzenesulfonamide
CID 43232021

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-ethynylanilino)ethyl]benzenesulfonamide?
The IUPAC name of 3-[1-(3-ethynylanilino)ethyl]benzenesulfonamide (CID 43755444) is 3-[1-(3-ethynylanilino)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-[1-(3-ethynylanilino)ethyl]benzenesulfonamide?
The canonical SMILES for 3-[1-(3-ethynylanilino)ethyl]benzenesulfonamide is C#Cc1cccc(NC(C)c2cccc(S(N)(=O)=O)c2)c1.
What is the InChIKey of 3-[1-(3-ethynylanilino)ethyl]benzenesulfonamide?
The InChIKey is GHGXOIMHQZDOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-3-13-6-4-8-15(10-13)18-12(2)14-7-5-9-16(11-14)21(17,19)20/h1,4-12,18H,2H3,(H2,17,19,20).
What are the key properties of 3-[1-(3-ethynylanilino)ethyl]benzenesulfonamide?
3-[1-(3-ethynylanilino)ethyl]benzenesulfonamide has a molecular weight of 300.38 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-ethynylanilino)ethyl]benzenesulfonamide is sourced from PubChem (CID 43755444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).