N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-9,10-dioxoanthracene-1-sulfonamide

C20H19NO6S — CID 74227907

IUPACN-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-9,10-dioxoanthracene-1-sulfonamide
SMILESCC1(C)OCC(CNS(=O)(=O)c2cccc3c2C(=O)c2ccccc2C3=O)O1
InChIInChI=1S/C20H19NO6S/c1-20(2)26-11-12(27-20)10-21-28(24,25)16-9-5-8-15-17(16)19(23)14-7-4-3-6-13(14)18(15)22/h3-9,12,21H,10-11H2,1-2H3
InChIKeyQVAAYFMIMLNYPK-UHFFFAOYSA-N
MW401.44 g/mol
LogP1.89
Rot. Bonds4

About N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-9,10-dioxoanthracene-1-sulfonamide

N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-9,10-dioxoanthracene-1-sulfonamide (PubChem CID 74227907) has the molecular formula C20H19NO6S and a molecular weight of 401.44 g/mol. Its IUPAC name is N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-9,10-dioxoanthracene-1-sulfonamide.

Molecular Properties

Compound NameN-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-9,10-dioxoanthracene-1-sulfonamide
PubChem CID74227907
Molecular FormulaC20H19NO6S
Molecular Weight401.44 g/mol
Exact Mass401.09
IUPAC NameN-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-9,10-dioxoanthracene-1-sulfonamide
SMILESCC1(C)OCC(CNS(=O)(=O)c2cccc3c2C(=O)c2ccccc2C3=O)O1
InChIInChI=1S/C20H19NO6S/c1-20(2)26-11-12(27-20)10-21-28(24,25)16-9-5-8-15-17(16)19(23)14-7-4-3-6-13(14)18(15)22/h3-9,12,21H,10-11H2,1-2H3
InChIKeyQVAAYFMIMLNYPK-UHFFFAOYSA-N
XLogP1.89
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-9,10-dioxoanthracene-1-sulfonamide?
The IUPAC name of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-9,10-dioxoanthracene-1-sulfonamide (CID 74227907) is N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-9,10-dioxoanthracene-1-sulfonamide.
What is the SMILES notation for N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-9,10-dioxoanthracene-1-sulfonamide?
The canonical SMILES for N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-9,10-dioxoanthracene-1-sulfonamide is CC1(C)OCC(CNS(=O)(=O)c2cccc3c2C(=O)c2ccccc2C3=O)O1.
What is the InChIKey of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-9,10-dioxoanthracene-1-sulfonamide?
The InChIKey is QVAAYFMIMLNYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO6S/c1-20(2)26-11-12(27-20)10-21-28(24,25)16-9-5-8-15-17(16)19(23)14-7-4-3-6-13(14)18(15)22/h3-9,12,21H,10-11H2,1-2H3.
What are the key properties of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-9,10-dioxoanthracene-1-sulfonamide?
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-9,10-dioxoanthracene-1-sulfonamide has a molecular weight of 401.44 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-9,10-dioxoanthracene-1-sulfonamide is sourced from PubChem (CID 74227907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).