N-[2,3-bis(ethenyl)-4-hydroxy-5-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanesulfonamide

C14H16N4O3S2 — CID 156749790

IUPACN-[2,3-bis(ethenyl)-4-hydroxy-5-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanesulfonamide
SMILESC=Cc1c(NS(=O)(=O)CC)cc(Sc2ncn[nH]2)c(O)c1C=C
InChIInChI=1S/C14H16N4O3S2/c1-4-9-10(5-2)13(19)12(22-14-15-8-16-17-14)7-11(9)18-23(20,21)6-3/h4-5,7-8,18-19H,1-2,6H2,3H3,(H,15,16,17)
InChIKeyKFRWHNZENLNFHG-UHFFFAOYSA-N
MW352.44 g/mol
LogP2.71
Rot. Bonds7

About N-[2,3-bis(ethenyl)-4-hydroxy-5-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanesulfonamide

N-[2,3-bis(ethenyl)-4-hydroxy-5-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanesulfonamide (PubChem CID 156749790) has the molecular formula C14H16N4O3S2 and a molecular weight of 352.44 g/mol. Its IUPAC name is N-[2,3-bis(ethenyl)-4-hydroxy-5-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[2,3-bis(ethenyl)-4-hydroxy-5-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanesulfonamide
PubChem CID156749790
Molecular FormulaC14H16N4O3S2
Molecular Weight352.44 g/mol
Exact Mass352.07
IUPAC NameN-[2,3-bis(ethenyl)-4-hydroxy-5-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanesulfonamide
SMILESC=Cc1c(NS(=O)(=O)CC)cc(Sc2ncn[nH]2)c(O)c1C=C
InChIInChI=1S/C14H16N4O3S2/c1-4-9-10(5-2)13(19)12(22-14-15-8-16-17-14)7-11(9)18-23(20,21)6-3/h4-5,7-8,18-19H,1-2,6H2,3H3,(H,15,16,17)
InChIKeyKFRWHNZENLNFHG-UHFFFAOYSA-N
XLogP2.71
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze N-[2,3-bis(ethenyl)-4-hydroxy-5-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2,3-bis(ethenyl)-4-hydroxy-5-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanesulfonamide?
The IUPAC name of N-[2,3-bis(ethenyl)-4-hydroxy-5-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanesulfonamide (CID 156749790) is N-[2,3-bis(ethenyl)-4-hydroxy-5-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanesulfonamide.
What is the SMILES notation for N-[2,3-bis(ethenyl)-4-hydroxy-5-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanesulfonamide?
The canonical SMILES for N-[2,3-bis(ethenyl)-4-hydroxy-5-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanesulfonamide is C=Cc1c(NS(=O)(=O)CC)cc(Sc2ncn[nH]2)c(O)c1C=C.
What is the InChIKey of N-[2,3-bis(ethenyl)-4-hydroxy-5-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanesulfonamide?
The InChIKey is KFRWHNZENLNFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S2/c1-4-9-10(5-2)13(19)12(22-14-15-8-16-17-14)7-11(9)18-23(20,21)6-3/h4-5,7-8,18-19H,1-2,6H2,3H3,(H,15,16,17).
What are the key properties of N-[2,3-bis(ethenyl)-4-hydroxy-5-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanesulfonamide?
N-[2,3-bis(ethenyl)-4-hydroxy-5-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanesulfonamide has a molecular weight of 352.44 g/mol, XLogP of 2.71, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,3-bis(ethenyl)-4-hydroxy-5-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanesulfonamide is sourced from PubChem (CID 156749790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).