N-(2-methoxy-4-nitrophenyl)-9,10-dioxoanthracene-2-sulfonamide

C21H14N2O7S — CID 3127937

IUPACN-(2-methoxy-4-nitrophenyl)-9,10-dioxoanthracene-2-sulfonamide
SMILESCOc1cc([N+](=O)[O-])ccc1NS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H14N2O7S/c1-30-19-10-12(23(26)27)6-9-18(19)22-31(28,29)13-7-8-16-17(11-13)21(25)15-5-3-2-4-14(15)20(16)24/h2-11,22H,1H3
InChIKeyTXPRDAVLFFZHSQ-UHFFFAOYSA-N
MW438.42 g/mol
LogP3.18
Rot. Bonds5

About N-(2-methoxy-4-nitrophenyl)-9,10-dioxoanthracene-2-sulfonamide

N-(2-methoxy-4-nitrophenyl)-9,10-dioxoanthracene-2-sulfonamide (PubChem CID 3127937) has the molecular formula C21H14N2O7S and a molecular weight of 438.42 g/mol. Its IUPAC name is N-(2-methoxy-4-nitrophenyl)-9,10-dioxoanthracene-2-sulfonamide.

Molecular Properties

Compound NameN-(2-methoxy-4-nitrophenyl)-9,10-dioxoanthracene-2-sulfonamide
PubChem CID3127937
Molecular FormulaC21H14N2O7S
Molecular Weight438.42 g/mol
Exact Mass438.05
IUPAC NameN-(2-methoxy-4-nitrophenyl)-9,10-dioxoanthracene-2-sulfonamide
SMILESCOc1cc([N+](=O)[O-])ccc1NS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H14N2O7S/c1-30-19-10-12(23(26)27)6-9-18(19)22-31(28,29)13-7-8-16-17(11-13)21(25)15-5-3-2-4-14(15)20(16)24/h2-11,22H,1H3
InChIKeyTXPRDAVLFFZHSQ-UHFFFAOYSA-N
XLogP3.18
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxy-4-nitrophenyl)-4-nitrobenzenesulfonamide
CID 3300221
N-(2-methoxy-4-nitrophenyl)-4-propan-2-ylbenzenesulfonamide
CID 22774306
N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 2834884
N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
CID 798871
2-methoxy-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 3627288
2-[(4-chlorophenyl)sulfonylamino]-N-(2-methoxy-4-nitrophenyl)benzamide
CID 18575745
N-(2-methoxy-5-nitrophenyl)-4-methylsulfonylbenzenesulfonamide
CID 39392767
3-cyano-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
CID 7938488
4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)-N-(2-methoxy-4-nitrophenyl)benzenesulfonamide
CID 142750223
1-ethyl-N-(2-methoxy-4-nitrophenyl)pyrazole-4-sulfonamide
CID 22774330
N-(2,5-dimethoxyphenyl)-3-nitrobenzenesulfonamide
CID 2885763
N-(2-fluorophenyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 47062690

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-4-nitrophenyl)-9,10-dioxoanthracene-2-sulfonamide?
The IUPAC name of N-(2-methoxy-4-nitrophenyl)-9,10-dioxoanthracene-2-sulfonamide (CID 3127937) is N-(2-methoxy-4-nitrophenyl)-9,10-dioxoanthracene-2-sulfonamide.
What is the SMILES notation for N-(2-methoxy-4-nitrophenyl)-9,10-dioxoanthracene-2-sulfonamide?
The canonical SMILES for N-(2-methoxy-4-nitrophenyl)-9,10-dioxoanthracene-2-sulfonamide is COc1cc([N+](=O)[O-])ccc1NS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of N-(2-methoxy-4-nitrophenyl)-9,10-dioxoanthracene-2-sulfonamide?
The InChIKey is TXPRDAVLFFZHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O7S/c1-30-19-10-12(23(26)27)6-9-18(19)22-31(28,29)13-7-8-16-17(11-13)21(25)15-5-3-2-4-14(15)20(16)24/h2-11,22H,1H3.
What are the key properties of N-(2-methoxy-4-nitrophenyl)-9,10-dioxoanthracene-2-sulfonamide?
N-(2-methoxy-4-nitrophenyl)-9,10-dioxoanthracene-2-sulfonamide has a molecular weight of 438.42 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-4-nitrophenyl)-9,10-dioxoanthracene-2-sulfonamide is sourced from PubChem (CID 3127937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).