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

C16H12N4O3S3 — CID 2133817

IUPACN-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]thiophene-2-sulfonamide
SMILESO=S(=O)(Nc1cc(Sc2ncn[nH]2)c(O)c2ccccc12)c1cccs1
InChIInChI=1S/C16H12N4O3S3/c21-15-11-5-2-1-4-10(11)12(8-13(15)25-16-17-9-18-19-16)20-26(22,23)14-6-3-7-24-14/h1-9,20-21H,(H,17,18,19)
InChIKeyNNQKMQAEDVSGIJ-UHFFFAOYSA-N
MW404.50 g/mol
LogP3.68
Rot. Bonds5

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

N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]thiophene-2-sulfonamide (PubChem CID 2133817) has the molecular formula C16H12N4O3S3 and a molecular weight of 404.50 g/mol. Its IUPAC name is N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]thiophene-2-sulfonamide
PubChem CID2133817
Molecular FormulaC16H12N4O3S3
Molecular Weight404.50 g/mol
Exact Mass404.01
IUPAC NameN-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]thiophene-2-sulfonamide
SMILESO=S(=O)(Nc1cc(Sc2ncn[nH]2)c(O)c2ccccc12)c1cccs1
InChIInChI=1S/C16H12N4O3S3/c21-15-11-5-2-1-4-10(11)12(8-13(15)25-16-17-9-18-19-16)20-26(22,23)14-6-3-7-24-14/h1-9,20-21H,(H,17,18,19)
InChIKeyNNQKMQAEDVSGIJ-UHFFFAOYSA-N
XLogP3.68
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide
CID 2133777
N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-4-methoxybenzenesulfonamide
CID 1589731
4-bromo-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide
CID 2133789
N-[4-hydroxy-3-(1H-1,2,4-triazol-3-ylsulfanyl)-1-naphthyl]-2,4,5-trimethylbenzenesulfonamide
CID 2133795
N-[4-hydroxy-3-(1H-1,2,4-triazol-3-ylsulfanyl)-1-naphthyl]-2-naphthalenesulfonamide
CID 7897116
N-(4-(N-(3-((1H-1,2,4-triazol-3-yl)thio)-4-hydroxynaphthalen-1-yl)sulfamoyl)phenyl)acetamide
CID 45503363
N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 45503364
N-(3-((1H-1,2,4-triazol-3-yl)thio)-4-hydroxynaphthalen-1-yl)-1-acetylindoline-5-sulfonamide
CID 45503367
N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-4-phenoxybenzenesulfonamide
CID 56964351
N-(4-hydroxy-3-(1-methyl-1H-tetrazol-5-ylthio)naphthalen-1-yl)thiophene-2-sulfonamide
CID 135895396
4-fluoro-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide
CID 1094880
N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]naphthalene-1-sulfonamide
CID 24320236

Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]thiophene-2-sulfonamide?
The IUPAC name of N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]thiophene-2-sulfonamide (CID 2133817) is N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]thiophene-2-sulfonamide is O=S(=O)(Nc1cc(Sc2ncn[nH]2)c(O)c2ccccc12)c1cccs1.
What is the InChIKey of N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]thiophene-2-sulfonamide?
The InChIKey is NNQKMQAEDVSGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O3S3/c21-15-11-5-2-1-4-10(11)12(8-13(15)25-16-17-9-18-19-16)20-26(22,23)14-6-3-7-24-14/h1-9,20-21H,(H,17,18,19).
What are the key properties of N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]thiophene-2-sulfonamide?
N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]thiophene-2-sulfonamide has a molecular weight of 404.50 g/mol, XLogP of 3.68, 5 rotatable bonds, 3 hydrogen bond donors, and 7 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]thiophene-2-sulfonamide is sourced from PubChem (CID 2133817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).