(NE)-4-hydroxy-N-[3-(2-hydroxynaphthalen-1-yl)-4-oxonaphthalen-1-ylidene]benzenesulfonamide

C26H17NO5S — CID 177246843

IUPAC(NE)-4-hydroxy-N-[3-(2-hydroxynaphthalen-1-yl)-4-oxonaphthalen-1-ylidene]benzenesulfonamide
SMILESO=C1C(c2c(O)ccc3ccccc23)=C/C(=N\S(=O)(=O)c2ccc(O)cc2)c2ccccc21
InChIInChI=1S/C26H17NO5S/c28-17-10-12-18(13-11-17)33(31,32)27-23-15-22(26(30)21-8-4-3-7-20(21)23)25-19-6-2-1-5-16(19)9-14-24(25)29/h1-15,28-29H/b27-23+
InChIKeyXCALSBCNQMSQDA-SLEBQGDGSA-N
MW455.49 g/mol
LogP4.71
Rot. Bonds3

About (NE)-4-hydroxy-N-[3-(2-hydroxynaphthalen-1-yl)-4-oxonaphthalen-1-ylidene]benzenesulfonamide

(NE)-4-hydroxy-N-[3-(2-hydroxynaphthalen-1-yl)-4-oxonaphthalen-1-ylidene]benzenesulfonamide (PubChem CID 177246843) has the molecular formula C26H17NO5S and a molecular weight of 455.49 g/mol. Its IUPAC name is (NE)-4-hydroxy-N-[3-(2-hydroxynaphthalen-1-yl)-4-oxonaphthalen-1-ylidene]benzenesulfonamide.

Molecular Properties

Compound Name(NE)-4-hydroxy-N-[3-(2-hydroxynaphthalen-1-yl)-4-oxonaphthalen-1-ylidene]benzenesulfonamide
PubChem CID177246843
Molecular FormulaC26H17NO5S
Molecular Weight455.49 g/mol
Exact Mass455.08
IUPAC Name(NE)-4-hydroxy-N-[3-(2-hydroxynaphthalen-1-yl)-4-oxonaphthalen-1-ylidene]benzenesulfonamide
SMILESO=C1C(c2c(O)ccc3ccccc23)=C/C(=N\S(=O)(=O)c2ccc(O)cc2)c2ccccc21
InChIInChI=1S/C26H17NO5S/c28-17-10-12-18(13-11-17)33(31,32)27-23-15-22(26(30)21-8-4-3-7-20(21)23)25-19-6-2-1-5-16(19)9-14-24(25)29/h1-15,28-29H/b27-23+
InChIKeyXCALSBCNQMSQDA-SLEBQGDGSA-N
XLogP4.71
TPSA104.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 54.71
H-Bond Donors ≤ 52
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)-4-hydroxy-N-[3-(2-hydroxynaphthalen-1-yl)-4-oxonaphthalen-1-ylidene]benzenesulfonamide?
The IUPAC name of (NE)-4-hydroxy-N-[3-(2-hydroxynaphthalen-1-yl)-4-oxonaphthalen-1-ylidene]benzenesulfonamide (CID 177246843) is (NE)-4-hydroxy-N-[3-(2-hydroxynaphthalen-1-yl)-4-oxonaphthalen-1-ylidene]benzenesulfonamide.
What is the SMILES notation for (NE)-4-hydroxy-N-[3-(2-hydroxynaphthalen-1-yl)-4-oxonaphthalen-1-ylidene]benzenesulfonamide?
The canonical SMILES for (NE)-4-hydroxy-N-[3-(2-hydroxynaphthalen-1-yl)-4-oxonaphthalen-1-ylidene]benzenesulfonamide is O=C1C(c2c(O)ccc3ccccc23)=C/C(=N\S(=O)(=O)c2ccc(O)cc2)c2ccccc21.
What is the InChIKey of (NE)-4-hydroxy-N-[3-(2-hydroxynaphthalen-1-yl)-4-oxonaphthalen-1-ylidene]benzenesulfonamide?
The InChIKey is XCALSBCNQMSQDA-SLEBQGDGSA-N. The full InChI is InChI=1S/C26H17NO5S/c28-17-10-12-18(13-11-17)33(31,32)27-23-15-22(26(30)21-8-4-3-7-20(21)23)25-19-6-2-1-5-16(19)9-14-24(25)29/h1-15,28-29H/b27-23+.
What are the key properties of (NE)-4-hydroxy-N-[3-(2-hydroxynaphthalen-1-yl)-4-oxonaphthalen-1-ylidene]benzenesulfonamide?
(NE)-4-hydroxy-N-[3-(2-hydroxynaphthalen-1-yl)-4-oxonaphthalen-1-ylidene]benzenesulfonamide has a molecular weight of 455.49 g/mol, XLogP of 4.71, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-4-hydroxy-N-[3-(2-hydroxynaphthalen-1-yl)-4-oxonaphthalen-1-ylidene]benzenesulfonamide is sourced from PubChem (CID 177246843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).