2-amino-3-[(1Z)-buta-1,3-dienyl]-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide

C22H19N5O3S2 — CID 89122569

IUPAC2-amino-3-[(1Z)-buta-1,3-dienyl]-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide
SMILESC=C/C=C\c1cccc(S(=O)(=O)Nc2cc(Sc3ncn[nH]3)c(O)c3ccccc23)c1N
InChIInChI=1S/C22H19N5O3S2/c1-2-3-7-14-8-6-11-19(20(14)23)32(29,30)27-17-12-18(31-22-24-13-25-26-22)21(28)16-10-5-4-9-15(16)17/h2-13,27-28H,1,23H2,(H,24,25,26)/b7-3-
InChIKeyNFIUXPOMVWRHMD-CLTKARDFSA-N
MW465.56 g/mol
LogP4.40
Rot. Bonds7

About 2-amino-3-[(1Z)-buta-1,3-dienyl]-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide

2-amino-3-[(1Z)-buta-1,3-dienyl]-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide (PubChem CID 89122569) has the molecular formula C22H19N5O3S2 and a molecular weight of 465.56 g/mol. Its IUPAC name is 2-amino-3-[(1Z)-buta-1,3-dienyl]-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-3-[(1Z)-buta-1,3-dienyl]-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide
PubChem CID89122569
Molecular FormulaC22H19N5O3S2
Molecular Weight465.56 g/mol
Exact Mass465.09
IUPAC Name2-amino-3-[(1Z)-buta-1,3-dienyl]-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide
SMILESC=C/C=C\c1cccc(S(=O)(=O)Nc2cc(Sc3ncn[nH]3)c(O)c3ccccc23)c1N
InChIInChI=1S/C22H19N5O3S2/c1-2-3-7-14-8-6-11-19(20(14)23)32(29,30)27-17-12-18(31-22-24-13-25-26-22)21(28)16-10-5-4-9-15(16)17/h2-13,27-28H,1,23H2,(H,24,25,26)/b7-3-
InChIKeyNFIUXPOMVWRHMD-CLTKARDFSA-N
XLogP4.40
TPSA133.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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)naphthalen-1-yl]thiophene-2-sulfonamide
CID 2133817
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-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-4-methylbenzenesulfonamide
CID 1094878
4-fluoro-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide
CID 1094880

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(1Z)-buta-1,3-dienyl]-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide?
The IUPAC name of 2-amino-3-[(1Z)-buta-1,3-dienyl]-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide (CID 89122569) is 2-amino-3-[(1Z)-buta-1,3-dienyl]-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide.
What is the SMILES notation for 2-amino-3-[(1Z)-buta-1,3-dienyl]-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide?
The canonical SMILES for 2-amino-3-[(1Z)-buta-1,3-dienyl]-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide is C=C/C=C\c1cccc(S(=O)(=O)Nc2cc(Sc3ncn[nH]3)c(O)c3ccccc23)c1N.
What is the InChIKey of 2-amino-3-[(1Z)-buta-1,3-dienyl]-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide?
The InChIKey is NFIUXPOMVWRHMD-CLTKARDFSA-N. The full InChI is InChI=1S/C22H19N5O3S2/c1-2-3-7-14-8-6-11-19(20(14)23)32(29,30)27-17-12-18(31-22-24-13-25-26-22)21(28)16-10-5-4-9-15(16)17/h2-13,27-28H,1,23H2,(H,24,25,26)/b7-3-.
What are the key properties of 2-amino-3-[(1Z)-buta-1,3-dienyl]-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide?
2-amino-3-[(1Z)-buta-1,3-dienyl]-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide has a molecular weight of 465.56 g/mol, XLogP of 4.40, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(1Z)-buta-1,3-dienyl]-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide is sourced from PubChem (CID 89122569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).