N-[3-(1-methyltetrazol-5-yl)sulfanyl-4-oxonaphthalen-1-ylidene]-4-phenylbenzenesulfonamide

C24H17N5O3S2 — CID 67532926

IUPACN-[3-(1-methyltetrazol-5-yl)sulfanyl-4-oxonaphthalen-1-ylidene]-4-phenylbenzenesulfonamide
SMILESCn1nnnc1SC1=CC(=NS(=O)(=O)c2ccc(-c3ccccc3)cc2)c2ccccc2C1=O
InChIInChI=1S/C24H17N5O3S2/c1-29-24(25-27-28-29)33-22-15-21(19-9-5-6-10-20(19)23(22)30)26-34(31,32)18-13-11-17(12-14-18)16-7-3-2-4-8-16/h2-15H,1H3
InChIKeyBKBOQMLSMNMZJE-UHFFFAOYSA-N
MW487.57 g/mol
LogP3.93
Rot. Bonds5

About N-[3-(1-methyltetrazol-5-yl)sulfanyl-4-oxonaphthalen-1-ylidene]-4-phenylbenzenesulfonamide

N-[3-(1-methyltetrazol-5-yl)sulfanyl-4-oxonaphthalen-1-ylidene]-4-phenylbenzenesulfonamide (PubChem CID 67532926) has the molecular formula C24H17N5O3S2 and a molecular weight of 487.57 g/mol. Its IUPAC name is N-[3-(1-methyltetrazol-5-yl)sulfanyl-4-oxonaphthalen-1-ylidene]-4-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(1-methyltetrazol-5-yl)sulfanyl-4-oxonaphthalen-1-ylidene]-4-phenylbenzenesulfonamide
PubChem CID67532926
Molecular FormulaC24H17N5O3S2
Molecular Weight487.57 g/mol
Exact Mass487.08
IUPAC NameN-[3-(1-methyltetrazol-5-yl)sulfanyl-4-oxonaphthalen-1-ylidene]-4-phenylbenzenesulfonamide
SMILESCn1nnnc1SC1=CC(=NS(=O)(=O)c2ccc(-c3ccccc3)cc2)c2ccccc2C1=O
InChIInChI=1S/C24H17N5O3S2/c1-29-24(25-27-28-29)33-22-15-21(19-9-5-6-10-20(19)23(22)30)26-34(31,32)18-13-11-17(12-14-18)16-7-3-2-4-8-16/h2-15H,1H3
InChIKeyBKBOQMLSMNMZJE-UHFFFAOYSA-N
XLogP3.93
TPSA107.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.57
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1-methyltetrazol-5-yl)sulfanyl-4-oxonaphthalen-1-ylidene]-4-phenylbenzenesulfonamide?
The IUPAC name of N-[3-(1-methyltetrazol-5-yl)sulfanyl-4-oxonaphthalen-1-ylidene]-4-phenylbenzenesulfonamide (CID 67532926) is N-[3-(1-methyltetrazol-5-yl)sulfanyl-4-oxonaphthalen-1-ylidene]-4-phenylbenzenesulfonamide.
What is the SMILES notation for N-[3-(1-methyltetrazol-5-yl)sulfanyl-4-oxonaphthalen-1-ylidene]-4-phenylbenzenesulfonamide?
The canonical SMILES for N-[3-(1-methyltetrazol-5-yl)sulfanyl-4-oxonaphthalen-1-ylidene]-4-phenylbenzenesulfonamide is Cn1nnnc1SC1=CC(=NS(=O)(=O)c2ccc(-c3ccccc3)cc2)c2ccccc2C1=O.
What is the InChIKey of N-[3-(1-methyltetrazol-5-yl)sulfanyl-4-oxonaphthalen-1-ylidene]-4-phenylbenzenesulfonamide?
The InChIKey is BKBOQMLSMNMZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N5O3S2/c1-29-24(25-27-28-29)33-22-15-21(19-9-5-6-10-20(19)23(22)30)26-34(31,32)18-13-11-17(12-14-18)16-7-3-2-4-8-16/h2-15H,1H3.
What are the key properties of N-[3-(1-methyltetrazol-5-yl)sulfanyl-4-oxonaphthalen-1-ylidene]-4-phenylbenzenesulfonamide?
N-[3-(1-methyltetrazol-5-yl)sulfanyl-4-oxonaphthalen-1-ylidene]-4-phenylbenzenesulfonamide has a molecular weight of 487.57 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-methyltetrazol-5-yl)sulfanyl-4-oxonaphthalen-1-ylidene]-4-phenylbenzenesulfonamide is sourced from PubChem (CID 67532926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).