N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]naphthalene-2-sulfonamide

C22H16N4O3S2 — CID 7897116

IUPACN-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]naphthalene-2-sulfonamide
SMILESO=S(=O)(Nc1cc(Sc2ncn[nH]2)c(O)c2ccccc12)c1ccc2ccccc2c1
InChIInChI=1S/C22H16N4O3S2/c27-21-18-8-4-3-7-17(18)19(12-20(21)30-22-23-13-24-25-22)26-31(28,29)16-10-9-14-5-1-2-6-15(14)11-16/h1-13,26-27H,(H,23,24,25)
InChIKeyUGODIOOKONOGOI-UHFFFAOYSA-N
MW448.53 g/mol
LogP4.77
Rot. Bonds5

About N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]naphthalene-2-sulfonamide

N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]naphthalene-2-sulfonamide (PubChem CID 7897116) has the molecular formula C22H16N4O3S2 and a molecular weight of 448.53 g/mol. Its IUPAC name is N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]naphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]naphthalene-2-sulfonamide
PubChem CID7897116
Molecular FormulaC22H16N4O3S2
Molecular Weight448.53 g/mol
Exact Mass448.07
IUPAC NameN-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]naphthalene-2-sulfonamide
SMILESO=S(=O)(Nc1cc(Sc2ncn[nH]2)c(O)c2ccccc12)c1ccc2ccccc2c1
InChIInChI=1S/C22H16N4O3S2/c27-21-18-8-4-3-7-17(18)19(12-20(21)30-22-23-13-24-25-22)26-31(28,29)16-10-9-14-5-1-2-6-15(14)11-16/h1-13,26-27H,(H,23,24,25)
InChIKeyUGODIOOKONOGOI-UHFFFAOYSA-N
XLogP4.77
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 54.77
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-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]naphthalene-2-sulfonamide 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-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]naphthalene-2-sulfonamide?
The IUPAC name of N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]naphthalene-2-sulfonamide (CID 7897116) is N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]naphthalene-2-sulfonamide.
What is the SMILES notation for N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]naphthalene-2-sulfonamide?
The canonical SMILES for N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]naphthalene-2-sulfonamide is O=S(=O)(Nc1cc(Sc2ncn[nH]2)c(O)c2ccccc12)c1ccc2ccccc2c1.
What is the InChIKey of N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]naphthalene-2-sulfonamide?
The InChIKey is UGODIOOKONOGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O3S2/c27-21-18-8-4-3-7-17(18)19(12-20(21)30-22-23-13-24-25-22)26-31(28,29)16-10-9-14-5-1-2-6-15(14)11-16/h1-13,26-27H,(H,23,24,25).
What are the key properties of N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]naphthalene-2-sulfonamide?
N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]naphthalene-2-sulfonamide has a molecular weight of 448.53 g/mol, XLogP of 4.77, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]naphthalene-2-sulfonamide is sourced from PubChem (CID 7897116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).