N-(7,7-dimethyl-9-oxo-6,8-dihydrodibenzofuran-2-yl)-4-methyl-3-nitrobenzenesulfonamide

C21H20N2O6S — CID 2937245

IUPACN-(7,7-dimethyl-9-oxo-6,8-dihydrodibenzofuran-2-yl)-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc3oc4c(c3c2)C(=O)CC(C)(C)C4)cc1[N+](=O)[O-]
InChIInChI=1S/C21H20N2O6S/c1-12-4-6-14(9-16(12)23(25)26)30(27,28)22-13-5-7-18-15(8-13)20-17(24)10-21(2,3)11-19(20)29-18/h4-9,22H,10-11H2,1-3H3
InChIKeyLWNMRAKARAFWFQ-UHFFFAOYSA-N
MW428.47 g/mol
LogP4.61
Rot. Bonds4

About N-(7,7-dimethyl-9-oxo-6,8-dihydrodibenzofuran-2-yl)-4-methyl-3-nitrobenzenesulfonamide

N-(7,7-dimethyl-9-oxo-6,8-dihydrodibenzofuran-2-yl)-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 2937245) has the molecular formula C21H20N2O6S and a molecular weight of 428.47 g/mol. Its IUPAC name is N-(7,7-dimethyl-9-oxo-6,8-dihydrodibenzofuran-2-yl)-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(7,7-dimethyl-9-oxo-6,8-dihydrodibenzofuran-2-yl)-4-methyl-3-nitrobenzenesulfonamide
PubChem CID2937245
Molecular FormulaC21H20N2O6S
Molecular Weight428.47 g/mol
Exact Mass428.10
IUPAC NameN-(7,7-dimethyl-9-oxo-6,8-dihydrodibenzofuran-2-yl)-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc3oc4c(c3c2)C(=O)CC(C)(C)C4)cc1[N+](=O)[O-]
InChIInChI=1S/C21H20N2O6S/c1-12-4-6-14(9-16(12)23(25)26)30(27,28)22-13-5-7-18-15(8-13)20-17(24)10-21(2,3)11-19(20)29-18/h4-9,22H,10-11H2,1-3H3
InChIKeyLWNMRAKARAFWFQ-UHFFFAOYSA-N
XLogP4.61
TPSA119.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-4-methylbenzenesulfonamide
CID 789221
Ethyl 5-{[(4-isopropylphenyl)sulfonyl]amino}-2-phenyl-1-benzofuran-3-carboxylate
CID 2486239
N-(3-Acetyl-2-methyl-naphtho[1,2-b]furan-5-yl)-4-tert-butyl-benzenesulfonamide
CID 1105988
N-(3-acetyl-2-methylnaphtho[1,2-b]furan-5-yl)-4-methoxybenzenesulfonamide
CID 1183863
N-(9,9-dimethyl-7-oxo-8,10-dihydronaphtho[1,2-b]benzofuran-5-yl)-4-methoxybenzenesulfonamide
CID 1332299
N-(3-acetyl-2-methylbenzofuran-5-yl)-N-((3-nitrophenyl)sulfonyl)acetamide
CID 2866531
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-4-methoxybenzenesulfonamide
CID 1098492
Ethyl 5-{[(4-methylphenyl)sulfonyl]amino}-2-phenyl-1-benzofuran-3-carboxylate
CID 1183867
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-4-isopropylbenzenesulfonamide
CID 1333793
2,5-Dimethoxy-N-(9-oxo-6,7,8,9-tetrahydro-dibenzofuran-2-yl)-benzenesulfonamide
CID 651839
4-[(7,7-Dimethyl-9-oxo-6,8-dihydrodibenzofuran-2-yl)sulfamoyl]benzoic acid
CID 1094893
N-(7,7-dimethyl-9-oxo-6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl)-4-methoxybenzenesulfonamide
CID 1184152

Frequently Asked Questions

What is the IUPAC name of N-(7,7-dimethyl-9-oxo-6,8-dihydrodibenzofuran-2-yl)-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-(7,7-dimethyl-9-oxo-6,8-dihydrodibenzofuran-2-yl)-4-methyl-3-nitrobenzenesulfonamide (CID 2937245) is N-(7,7-dimethyl-9-oxo-6,8-dihydrodibenzofuran-2-yl)-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(7,7-dimethyl-9-oxo-6,8-dihydrodibenzofuran-2-yl)-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(7,7-dimethyl-9-oxo-6,8-dihydrodibenzofuran-2-yl)-4-methyl-3-nitrobenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc3oc4c(c3c2)C(=O)CC(C)(C)C4)cc1[N+](=O)[O-].
What is the InChIKey of N-(7,7-dimethyl-9-oxo-6,8-dihydrodibenzofuran-2-yl)-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is LWNMRAKARAFWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6S/c1-12-4-6-14(9-16(12)23(25)26)30(27,28)22-13-5-7-18-15(8-13)20-17(24)10-21(2,3)11-19(20)29-18/h4-9,22H,10-11H2,1-3H3.
What are the key properties of N-(7,7-dimethyl-9-oxo-6,8-dihydrodibenzofuran-2-yl)-4-methyl-3-nitrobenzenesulfonamide?
N-(7,7-dimethyl-9-oxo-6,8-dihydrodibenzofuran-2-yl)-4-methyl-3-nitrobenzenesulfonamide has a molecular weight of 428.47 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7,7-dimethyl-9-oxo-6,8-dihydrodibenzofuran-2-yl)-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 2937245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).