N-benzyl-9,10-dioxo-N-phenylanthracene-2-sulfonamide

C27H19NO4S — CID 16832112

IUPACN-benzyl-9,10-dioxo-N-phenylanthracene-2-sulfonamide
SMILESO=C1c2ccccc2C(=O)c2cc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)ccc21
InChIInChI=1S/C27H19NO4S/c29-26-22-13-7-8-14-23(22)27(30)25-17-21(15-16-24(25)26)33(31,32)28(20-11-5-2-6-12-20)18-19-9-3-1-4-10-19/h1-17H,18H2
InChIKeyUFPYUWMIUWADCJ-UHFFFAOYSA-N
MW453.52 g/mol
LogP4.86
Rot. Bonds5

About N-benzyl-9,10-dioxo-N-phenylanthracene-2-sulfonamide

N-benzyl-9,10-dioxo-N-phenylanthracene-2-sulfonamide (PubChem CID 16832112) has the molecular formula C27H19NO4S and a molecular weight of 453.52 g/mol. Its IUPAC name is N-benzyl-9,10-dioxo-N-phenylanthracene-2-sulfonamide.

Molecular Properties

Compound NameN-benzyl-9,10-dioxo-N-phenylanthracene-2-sulfonamide
PubChem CID16832112
Molecular FormulaC27H19NO4S
Molecular Weight453.52 g/mol
Exact Mass453.10
IUPAC NameN-benzyl-9,10-dioxo-N-phenylanthracene-2-sulfonamide
SMILESO=C1c2ccccc2C(=O)c2cc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)ccc21
InChIInChI=1S/C27H19NO4S/c29-26-22-13-7-8-14-23(22)27(30)25-17-21(15-16-24(25)26)33(31,32)28(20-11-5-2-6-12-20)18-19-9-3-1-4-10-19/h1-17H,18H2
InChIKeyUFPYUWMIUWADCJ-UHFFFAOYSA-N
XLogP4.86
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-9,10-dioxo-N-phenylanthracene-2-sulfonamide?
The IUPAC name of N-benzyl-9,10-dioxo-N-phenylanthracene-2-sulfonamide (CID 16832112) is N-benzyl-9,10-dioxo-N-phenylanthracene-2-sulfonamide.
What is the SMILES notation for N-benzyl-9,10-dioxo-N-phenylanthracene-2-sulfonamide?
The canonical SMILES for N-benzyl-9,10-dioxo-N-phenylanthracene-2-sulfonamide is O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)ccc21.
What is the InChIKey of N-benzyl-9,10-dioxo-N-phenylanthracene-2-sulfonamide?
The InChIKey is UFPYUWMIUWADCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19NO4S/c29-26-22-13-7-8-14-23(22)27(30)25-17-21(15-16-24(25)26)33(31,32)28(20-11-5-2-6-12-20)18-19-9-3-1-4-10-19/h1-17H,18H2.
What are the key properties of N-benzyl-9,10-dioxo-N-phenylanthracene-2-sulfonamide?
N-benzyl-9,10-dioxo-N-phenylanthracene-2-sulfonamide has a molecular weight of 453.52 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-9,10-dioxo-N-phenylanthracene-2-sulfonamide is sourced from PubChem (CID 16832112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).