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

C22H15FN2O5S2 — CID 16805904

IUPAC(NE)-N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-fluorobenzenesulfonamide
SMILESO=C1C(NS(=O)(=O)c2ccccc2)=C/C(=N\S(=O)(=O)c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C22H15FN2O5S2/c23-15-10-12-17(13-11-15)32(29,30)24-20-14-21(22(26)19-9-5-4-8-18(19)20)25-31(27,28)16-6-2-1-3-7-16/h1-14,25H/b24-20+
InChIKeyZXRDPRZWDNMVAH-HIXSDJFHSA-N
MW470.50 g/mol
LogP3.06
Rot. Bonds5

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

(NE)-N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-fluorobenzenesulfonamide (PubChem CID 16805904) has the molecular formula C22H15FN2O5S2 and a molecular weight of 470.50 g/mol. Its IUPAC name is (NE)-N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name(NE)-N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-fluorobenzenesulfonamide
PubChem CID16805904
Molecular FormulaC22H15FN2O5S2
Molecular Weight470.50 g/mol
Exact Mass470.04
IUPAC Name(NE)-N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-fluorobenzenesulfonamide
SMILESO=C1C(NS(=O)(=O)c2ccccc2)=C/C(=N\S(=O)(=O)c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C22H15FN2O5S2/c23-15-10-12-17(13-11-15)32(29,30)24-20-14-21(22(26)19-9-5-4-8-18(19)20)25-31(27,28)16-6-2-1-3-7-16/h1-14,25H/b24-20+
InChIKeyZXRDPRZWDNMVAH-HIXSDJFHSA-N
XLogP3.06
TPSA109.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 53.06
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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Related Compounds

CID 247700
CID 247700
CID 247699
CID 247699
CID 746355
CID 746355
CID 4356814
CID 4356814
CID 6620739
CID 6620739
CID 12843056
CID 12843056
CID 24789788
CID 24789788
CID 24789807
CID 24789807
CID 42628196
CID 42628196
CID 56973485
CID 56973485
CID 56973487
CID 56973487
CID 6318289
CID 6318289

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-fluorobenzenesulfonamide?
The IUPAC name of (NE)-N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-fluorobenzenesulfonamide (CID 16805904) is (NE)-N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-fluorobenzenesulfonamide.
What is the SMILES notation for (NE)-N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-fluorobenzenesulfonamide?
The canonical SMILES for (NE)-N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-fluorobenzenesulfonamide is O=C1C(NS(=O)(=O)c2ccccc2)=C/C(=N\S(=O)(=O)c2ccc(F)cc2)c2ccccc21.
What is the InChIKey of (NE)-N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-fluorobenzenesulfonamide?
The InChIKey is ZXRDPRZWDNMVAH-HIXSDJFHSA-N. The full InChI is InChI=1S/C22H15FN2O5S2/c23-15-10-12-17(13-11-15)32(29,30)24-20-14-21(22(26)19-9-5-4-8-18(19)20)25-31(27,28)16-6-2-1-3-7-16/h1-14,25H/b24-20+.
What are the key properties of (NE)-N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-fluorobenzenesulfonamide?
(NE)-N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-fluorobenzenesulfonamide has a molecular weight of 470.50 g/mol, XLogP of 3.06, 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-fluorobenzenesulfonamide is sourced from PubChem (CID 16805904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).