4-tert-butyl-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide

C22H22N4O3S2 — CID 2133807

IUPAC4-tert-butyl-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2cc(Sc3ncn[nH]3)c(O)c3ccccc23)cc1
InChIInChI=1S/C22H22N4O3S2/c1-22(2,3)14-8-10-15(11-9-14)31(28,29)26-18-12-19(30-21-23-13-24-25-21)20(27)17-7-5-4-6-16(17)18/h4-13,26-27H,1-3H3,(H,23,24,25)
InChIKeyUDDXPAKOXVJYIR-UHFFFAOYSA-N
MW454.58 g/mol
LogP4.91
Rot. Bonds5

About 4-tert-butyl-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide

4-tert-butyl-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide (PubChem CID 2133807) has the molecular formula C22H22N4O3S2 and a molecular weight of 454.58 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide
PubChem CID2133807
Molecular FormulaC22H22N4O3S2
Molecular Weight454.58 g/mol
Exact Mass454.11
IUPAC Name4-tert-butyl-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2cc(Sc3ncn[nH]3)c(O)c3ccccc23)cc1
InChIInChI=1S/C22H22N4O3S2/c1-22(2,3)14-8-10-15(11-9-14)31(28,29)26-18-12-19(30-21-23-13-24-25-21)20(27)17-7-5-4-6-16(17)18/h4-13,26-27H,1-3H3,(H,23,24,25)
InChIKeyUDDXPAKOXVJYIR-UHFFFAOYSA-N
XLogP4.91
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 54.91
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'}

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Related Compounds

4-bromo-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide;ethane
CID 144610825
N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-4-nitrobenzenesulfonamide
CID 58565762
N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-2,3-dimethylbenzenesulfonamide
CID 58565744
4-chloro-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 58565501
[3-[[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]sulfamoyl]-4-methylphenyl]-methyl-oxoazanium
CID 143906897
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
4-tert-butyl-N-(3-chloro-4-hydroxynaphthalen-1-yl)benzenesulfonamide
CID 2398569
N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-4-nitrobenzamide
CID 71699045
N-[2,3-bis(ethenyl)-4-hydroxy-5-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanesulfonamide
CID 156749790
N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 122674263
N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)benzenesulfonamide
CID 1296368
N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)naphthalene-2-sulfonamide
CID 58565599

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide (CID 2133807) is 4-tert-butyl-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2cc(Sc3ncn[nH]3)c(O)c3ccccc23)cc1.
What is the InChIKey of 4-tert-butyl-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide?
The InChIKey is UDDXPAKOXVJYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S2/c1-22(2,3)14-8-10-15(11-9-14)31(28,29)26-18-12-19(30-21-23-13-24-25-21)20(27)17-7-5-4-6-16(17)18/h4-13,26-27H,1-3H3,(H,23,24,25).
What are the key properties of 4-tert-butyl-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide?
4-tert-butyl-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide has a molecular weight of 454.58 g/mol, XLogP of 4.91, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide is sourced from PubChem (CID 2133807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).