(NE)-N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide

C23H18N2O5S2 — CID 12843056

IUPAC(NE)-N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)/N=C2\C=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)cc1
InChIInChI=1S/C23H18N2O5S2/c1-16-11-13-18(14-12-16)32(29,30)24-21-15-22(23(26)20-10-6-5-9-19(20)21)25-31(27,28)17-7-3-2-4-8-17/h2-15,25H,1H3/b24-21+
InChIKeyPSZLKSUSQJZDNB-DARPEHSRSA-N
MW466.54 g/mol
LogP3.23
Rot. Bonds5

About (NE)-N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide

(NE)-N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide (PubChem CID 12843056) has the molecular formula C23H18N2O5S2 and a molecular weight of 466.54 g/mol. Its IUPAC name is (NE)-N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name(NE)-N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide
PubChem CID12843056
Molecular FormulaC23H18N2O5S2
Molecular Weight466.54 g/mol
Exact Mass466.07
IUPAC Name(NE)-N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)/N=C2\C=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)cc1
InChIInChI=1S/C23H18N2O5S2/c1-16-11-13-18(14-12-16)32(29,30)24-21-15-22(23(26)20-10-6-5-9-19(20)21)25-31(27,28)17-7-3-2-4-8-17/h2-15,25H,1H3/b24-21+
InChIKeyPSZLKSUSQJZDNB-DARPEHSRSA-N
XLogP3.23
TPSA109.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (NE)-N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide?
The IUPAC name of (NE)-N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide (CID 12843056) is (NE)-N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide.
What is the SMILES notation for (NE)-N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide?
The canonical SMILES for (NE)-N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)/N=C2\C=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)cc1.
What is the InChIKey of (NE)-N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide?
The InChIKey is PSZLKSUSQJZDNB-DARPEHSRSA-N. The full InChI is InChI=1S/C23H18N2O5S2/c1-16-11-13-18(14-12-16)32(29,30)24-21-15-22(23(26)20-10-6-5-9-19(20)21)25-31(27,28)17-7-3-2-4-8-17/h2-15,25H,1H3/b24-21+.
What are the key properties of (NE)-N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide?
(NE)-N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide has a molecular weight of 466.54 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide is sourced from PubChem (CID 12843056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).