N-benzyl-N-(2-hydroxyethyl)-9,10-dioxoanthracene-2-sulfonamide

C23H19NO5S — CID 564113

IUPACN-benzyl-N-(2-hydroxyethyl)-9,10-dioxoanthracene-2-sulfonamide
SMILESO=C1c2ccccc2C(=O)c2cc(S(=O)(=O)N(CCO)Cc3ccccc3)ccc21
InChIInChI=1S/C23H19NO5S/c25-13-12-24(15-16-6-2-1-3-7-16)30(28,29)17-10-11-20-21(14-17)23(27)19-9-5-4-8-18(19)22(20)26/h1-11,14,25H,12-13,15H2
InChIKeyAMLGGCBIZZBTRI-UHFFFAOYSA-N
MW421.47 g/mol
LogP2.65
Rot. Bonds6

About N-benzyl-N-(2-hydroxyethyl)-9,10-dioxoanthracene-2-sulfonamide

N-benzyl-N-(2-hydroxyethyl)-9,10-dioxoanthracene-2-sulfonamide (PubChem CID 564113) has the molecular formula C23H19NO5S and a molecular weight of 421.47 g/mol. Its IUPAC name is N-benzyl-N-(2-hydroxyethyl)-9,10-dioxoanthracene-2-sulfonamide.

Molecular Properties

Compound NameN-benzyl-N-(2-hydroxyethyl)-9,10-dioxoanthracene-2-sulfonamide
PubChem CID564113
Molecular FormulaC23H19NO5S
Molecular Weight421.47 g/mol
Exact Mass421.10
IUPAC NameN-benzyl-N-(2-hydroxyethyl)-9,10-dioxoanthracene-2-sulfonamide
SMILESO=C1c2ccccc2C(=O)c2cc(S(=O)(=O)N(CCO)Cc3ccccc3)ccc21
InChIInChI=1S/C23H19NO5S/c25-13-12-24(15-16-6-2-1-3-7-16)30(28,29)17-10-11-20-21(14-17)23(27)19-9-5-4-8-18(19)22(20)26/h1-11,14,25H,12-13,15H2
InChIKeyAMLGGCBIZZBTRI-UHFFFAOYSA-N
XLogP2.65
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-N-(2-hydroxyethyl)-9,10-dioxoanthracene-2-sulfonamide?
The IUPAC name of N-benzyl-N-(2-hydroxyethyl)-9,10-dioxoanthracene-2-sulfonamide (CID 564113) is N-benzyl-N-(2-hydroxyethyl)-9,10-dioxoanthracene-2-sulfonamide.
What is the SMILES notation for N-benzyl-N-(2-hydroxyethyl)-9,10-dioxoanthracene-2-sulfonamide?
The canonical SMILES for N-benzyl-N-(2-hydroxyethyl)-9,10-dioxoanthracene-2-sulfonamide is O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)N(CCO)Cc3ccccc3)ccc21.
What is the InChIKey of N-benzyl-N-(2-hydroxyethyl)-9,10-dioxoanthracene-2-sulfonamide?
The InChIKey is AMLGGCBIZZBTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO5S/c25-13-12-24(15-16-6-2-1-3-7-16)30(28,29)17-10-11-20-21(14-17)23(27)19-9-5-4-8-18(19)22(20)26/h1-11,14,25H,12-13,15H2.
What are the key properties of N-benzyl-N-(2-hydroxyethyl)-9,10-dioxoanthracene-2-sulfonamide?
N-benzyl-N-(2-hydroxyethyl)-9,10-dioxoanthracene-2-sulfonamide has a molecular weight of 421.47 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(2-hydroxyethyl)-9,10-dioxoanthracene-2-sulfonamide is sourced from PubChem (CID 564113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).