N-[3-(2,3-dihydro-1H-1,2,4-triazol-5-ylsulfanyl)-4-hydroxynaphthalen-1-yl]-2-methoxy-5-methylbenzenesulfonamide

C20H20N4O4S2 — CID 143906891

IUPACN-[3-(2,3-dihydro-1H-1,2,4-triazol-5-ylsulfanyl)-4-hydroxynaphthalen-1-yl]-2-methoxy-5-methylbenzenesulfonamide
SMILESCOc1ccc(C)cc1S(=O)(=O)Nc1cc(SC2=NCNN2)c(O)c2ccccc12
InChIInChI=1S/C20H20N4O4S2/c1-12-7-8-16(28-2)18(9-12)30(26,27)24-15-10-17(29-20-21-11-22-23-20)19(25)14-6-4-3-5-13(14)15/h3-10,22,24-25H,11H2,1-2H3,(H,21,23)
InChIKeyVMGCUESWOGNDRD-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.18
Rot. Bonds5

About N-[3-(2,3-dihydro-1H-1,2,4-triazol-5-ylsulfanyl)-4-hydroxynaphthalen-1-yl]-2-methoxy-5-methylbenzenesulfonamide

N-[3-(2,3-dihydro-1H-1,2,4-triazol-5-ylsulfanyl)-4-hydroxynaphthalen-1-yl]-2-methoxy-5-methylbenzenesulfonamide (PubChem CID 143906891) has the molecular formula C20H20N4O4S2 and a molecular weight of 444.54 g/mol. Its IUPAC name is N-[3-(2,3-dihydro-1H-1,2,4-triazol-5-ylsulfanyl)-4-hydroxynaphthalen-1-yl]-2-methoxy-5-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(2,3-dihydro-1H-1,2,4-triazol-5-ylsulfanyl)-4-hydroxynaphthalen-1-yl]-2-methoxy-5-methylbenzenesulfonamide
PubChem CID143906891
Molecular FormulaC20H20N4O4S2
Molecular Weight444.54 g/mol
Exact Mass444.09
IUPAC NameN-[3-(2,3-dihydro-1H-1,2,4-triazol-5-ylsulfanyl)-4-hydroxynaphthalen-1-yl]-2-methoxy-5-methylbenzenesulfonamide
SMILESCOc1ccc(C)cc1S(=O)(=O)Nc1cc(SC2=NCNN2)c(O)c2ccccc12
InChIInChI=1S/C20H20N4O4S2/c1-12-7-8-16(28-2)18(9-12)30(26,27)24-15-10-17(29-20-21-11-22-23-20)19(25)14-6-4-3-5-13(14)15/h3-10,22,24-25H,11H2,1-2H3,(H,21,23)
InChIKeyVMGCUESWOGNDRD-UHFFFAOYSA-N
XLogP3.18
TPSA112.05 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]-2,5-dimethoxybenzenesulfonamide
CID 58565683
2-methoxy-5-methyl-N-(2-phenylsulfanylphenyl)benzenesulfonamide
CID 1241942
N-(3-chloro-4-hydroxynaphthalen-1-yl)-2,5-dimethoxybenzenesulfonamide
CID 58565637
2-methoxy-5-methyl-N-(2-phenylphenyl)benzenesulfonamide
CID 8514631
N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-2,3-dimethylbenzenesulfonamide
CID 58565778
N-(2-fluoro-5-methylphenyl)-2-methoxy-5-methylbenzenesulfonamide
CID 8514842
N-(1H-benzimidazol-2-yl)-2-methoxy-5-methylbenzenesulfonamide
CID 35593263
N-[3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-4-hydroxynaphthalen-1-yl]-4-methylbenzenesulfonamide
CID 2231022
N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-2,3-dimethylbenzenesulfonamide
CID 58565744
ethyl 2-[(2-methoxy-5-methylphenyl)sulfonylamino]benzoate
CID 95969690
2-methoxy-5-methyl-N-(3-methylphenyl)benzenesulfonamide
CID 967885
5-bromo-N-[2-(hydroxymethyl)-4-methylphenyl]-2-methoxybenzenesulfonamide
CID 3852204

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,3-dihydro-1H-1,2,4-triazol-5-ylsulfanyl)-4-hydroxynaphthalen-1-yl]-2-methoxy-5-methylbenzenesulfonamide?
The IUPAC name of N-[3-(2,3-dihydro-1H-1,2,4-triazol-5-ylsulfanyl)-4-hydroxynaphthalen-1-yl]-2-methoxy-5-methylbenzenesulfonamide (CID 143906891) is N-[3-(2,3-dihydro-1H-1,2,4-triazol-5-ylsulfanyl)-4-hydroxynaphthalen-1-yl]-2-methoxy-5-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-(2,3-dihydro-1H-1,2,4-triazol-5-ylsulfanyl)-4-hydroxynaphthalen-1-yl]-2-methoxy-5-methylbenzenesulfonamide?
The canonical SMILES for N-[3-(2,3-dihydro-1H-1,2,4-triazol-5-ylsulfanyl)-4-hydroxynaphthalen-1-yl]-2-methoxy-5-methylbenzenesulfonamide is COc1ccc(C)cc1S(=O)(=O)Nc1cc(SC2=NCNN2)c(O)c2ccccc12.
What is the InChIKey of N-[3-(2,3-dihydro-1H-1,2,4-triazol-5-ylsulfanyl)-4-hydroxynaphthalen-1-yl]-2-methoxy-5-methylbenzenesulfonamide?
The InChIKey is VMGCUESWOGNDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S2/c1-12-7-8-16(28-2)18(9-12)30(26,27)24-15-10-17(29-20-21-11-22-23-20)19(25)14-6-4-3-5-13(14)15/h3-10,22,24-25H,11H2,1-2H3,(H,21,23).
What are the key properties of N-[3-(2,3-dihydro-1H-1,2,4-triazol-5-ylsulfanyl)-4-hydroxynaphthalen-1-yl]-2-methoxy-5-methylbenzenesulfonamide?
N-[3-(2,3-dihydro-1H-1,2,4-triazol-5-ylsulfanyl)-4-hydroxynaphthalen-1-yl]-2-methoxy-5-methylbenzenesulfonamide has a molecular weight of 444.54 g/mol, XLogP of 3.18, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,3-dihydro-1H-1,2,4-triazol-5-ylsulfanyl)-4-hydroxynaphthalen-1-yl]-2-methoxy-5-methylbenzenesulfonamide is sourced from PubChem (CID 143906891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).