N-[4-hydroxy-3-(2H-tetrazol-5-ylmethylsulfanyl)naphthalen-1-yl]-4-phenoxybenzenesulfonamide

C24H19N5O4S2 — CID 90656477

IUPACN-[4-hydroxy-3-(2H-tetrazol-5-ylmethylsulfanyl)naphthalen-1-yl]-4-phenoxybenzenesulfonamide
SMILESO=S(=O)(Nc1cc(SCc2nn[nH]n2)c(O)c2ccccc12)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H19N5O4S2/c30-24-20-9-5-4-8-19(20)21(14-22(24)34-15-23-25-28-29-26-23)27-35(31,32)18-12-10-17(11-13-18)33-16-6-2-1-3-7-16/h1-14,27,30H,15H2,(H,25,26,28,29)
InChIKeySQENRXVZLYYYST-UHFFFAOYSA-N
MW505.58 g/mol
LogP4.94
Rot. Bonds8

About N-[4-hydroxy-3-(2H-tetrazol-5-ylmethylsulfanyl)naphthalen-1-yl]-4-phenoxybenzenesulfonamide

N-[4-hydroxy-3-(2H-tetrazol-5-ylmethylsulfanyl)naphthalen-1-yl]-4-phenoxybenzenesulfonamide (PubChem CID 90656477) has the molecular formula C24H19N5O4S2 and a molecular weight of 505.58 g/mol. Its IUPAC name is N-[4-hydroxy-3-(2H-tetrazol-5-ylmethylsulfanyl)naphthalen-1-yl]-4-phenoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-hydroxy-3-(2H-tetrazol-5-ylmethylsulfanyl)naphthalen-1-yl]-4-phenoxybenzenesulfonamide
PubChem CID90656477
Molecular FormulaC24H19N5O4S2
Molecular Weight505.58 g/mol
Exact Mass505.09
IUPAC NameN-[4-hydroxy-3-(2H-tetrazol-5-ylmethylsulfanyl)naphthalen-1-yl]-4-phenoxybenzenesulfonamide
SMILESO=S(=O)(Nc1cc(SCc2nn[nH]n2)c(O)c2ccccc12)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H19N5O4S2/c30-24-20-9-5-4-8-19(20)21(14-22(24)34-15-23-25-28-29-26-23)27-35(31,32)18-12-10-17(11-13-18)33-16-6-2-1-3-7-16/h1-14,27,30H,15H2,(H,25,26,28,29)
InChIKeySQENRXVZLYYYST-UHFFFAOYSA-N
XLogP4.94
TPSA130.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.58
LogP ≤ 54.94
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-3-(2H-tetrazol-5-ylmethylsulfanyl)naphthalen-1-yl]-4-phenoxybenzenesulfonamide?
The IUPAC name of N-[4-hydroxy-3-(2H-tetrazol-5-ylmethylsulfanyl)naphthalen-1-yl]-4-phenoxybenzenesulfonamide (CID 90656477) is N-[4-hydroxy-3-(2H-tetrazol-5-ylmethylsulfanyl)naphthalen-1-yl]-4-phenoxybenzenesulfonamide.
What is the SMILES notation for N-[4-hydroxy-3-(2H-tetrazol-5-ylmethylsulfanyl)naphthalen-1-yl]-4-phenoxybenzenesulfonamide?
The canonical SMILES for N-[4-hydroxy-3-(2H-tetrazol-5-ylmethylsulfanyl)naphthalen-1-yl]-4-phenoxybenzenesulfonamide is O=S(=O)(Nc1cc(SCc2nn[nH]n2)c(O)c2ccccc12)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of N-[4-hydroxy-3-(2H-tetrazol-5-ylmethylsulfanyl)naphthalen-1-yl]-4-phenoxybenzenesulfonamide?
The InChIKey is SQENRXVZLYYYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O4S2/c30-24-20-9-5-4-8-19(20)21(14-22(24)34-15-23-25-28-29-26-23)27-35(31,32)18-12-10-17(11-13-18)33-16-6-2-1-3-7-16/h1-14,27,30H,15H2,(H,25,26,28,29).
What are the key properties of N-[4-hydroxy-3-(2H-tetrazol-5-ylmethylsulfanyl)naphthalen-1-yl]-4-phenoxybenzenesulfonamide?
N-[4-hydroxy-3-(2H-tetrazol-5-ylmethylsulfanyl)naphthalen-1-yl]-4-phenoxybenzenesulfonamide has a molecular weight of 505.58 g/mol, XLogP of 4.94, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-3-(2H-tetrazol-5-ylmethylsulfanyl)naphthalen-1-yl]-4-phenoxybenzenesulfonamide is sourced from PubChem (CID 90656477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).