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

C20H17ClN2O6S — CID 2887559

IUPACN-(4-chloro-7,7-dimethyl-9-oxo-6,8-dihydrodibenzofuran-2-yl)-3-nitrobenzenesulfonamide
SMILESCC1(C)CC(=O)c2c(oc3c(Cl)cc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)cc23)C1
InChIInChI=1S/C20H17ClN2O6S/c1-20(2)9-16(24)18-14-6-11(7-15(21)19(14)29-17(18)10-20)22-30(27,28)13-5-3-4-12(8-13)23(25)26/h3-8,22H,9-10H2,1-2H3
InChIKeyIFFZOBNOQXBYGV-UHFFFAOYSA-N
MW448.88 g/mol
LogP4.95
Rot. Bonds4

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

N-(4-chloro-7,7-dimethyl-9-oxo-6,8-dihydrodibenzofuran-2-yl)-3-nitrobenzenesulfonamide (PubChem CID 2887559) has the molecular formula C20H17ClN2O6S and a molecular weight of 448.88 g/mol. Its IUPAC name is N-(4-chloro-7,7-dimethyl-9-oxo-6,8-dihydrodibenzofuran-2-yl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-chloro-7,7-dimethyl-9-oxo-6,8-dihydrodibenzofuran-2-yl)-3-nitrobenzenesulfonamide
PubChem CID2887559
Molecular FormulaC20H17ClN2O6S
Molecular Weight448.88 g/mol
Exact Mass448.05
IUPAC NameN-(4-chloro-7,7-dimethyl-9-oxo-6,8-dihydrodibenzofuran-2-yl)-3-nitrobenzenesulfonamide
SMILESCC1(C)CC(=O)c2c(oc3c(Cl)cc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)cc23)C1
InChIInChI=1S/C20H17ClN2O6S/c1-20(2)9-16(24)18-14-6-11(7-15(21)19(14)29-17(18)10-20)22-30(27,28)13-5-3-4-12(8-13)23(25)26/h3-8,22H,9-10H2,1-2H3
InChIKeyIFFZOBNOQXBYGV-UHFFFAOYSA-N
XLogP4.95
TPSA119.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.88
LogP ≤ 54.95
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

2,5-dichloro-N-(4-chloro-7,7-dimethyl-9-oxo-6,8-dihydrodibenzofuran-2-yl)benzenesulfonamide
CID 2355048
N-(7,7-dimethyl-9-oxo-6,8-dihydrodibenzofuran-2-yl)-4-methyl-3-nitrobenzenesulfonamide
CID 2937245
4-chloro-N-(7,7-dimethyl-9-oxo-6,8-dihydrodibenzofuran-2-yl)benzenesulfonamide
CID 997731
N-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-nitrobenzenesulfonamide
CID 22202678
N-(4-bromo-3-chlorophenyl)-3-nitrobenzenesulfonamide
CID 2962820
2-chloro-N-(4-chloro-6,7,8,9-tetrahydrodibenzofuran-2-yl)-5-nitrobenzenesulfonamide
CID 4990147
N-(4-chloro-3-nitrophenyl)-3-nitrobenzenesulfonamide
CID 19203778
N-(4-bromophenyl)-3-nitrobenzenesulfonamide
CID 598510
N-(4-chloro-9-oxo-7,8-dihydro-6H-dibenzofuran-2-yl)-2-methylbenzenesulfonamide
CID 15996493
N-[(8R)-8-methyl-6,7,8,9-tetrahydrodibenzofuran-2-yl]-3-nitrobenzenesulfonamide
CID 7493213
N-(4-methylphenyl)-3-nitrobenzenesulfonamide;hydrate
CID 90481492
N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]-3-nitrobenzenesulfonamide
CID 4647141

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-7,7-dimethyl-9-oxo-6,8-dihydrodibenzofuran-2-yl)-3-nitrobenzenesulfonamide?
The IUPAC name of N-(4-chloro-7,7-dimethyl-9-oxo-6,8-dihydrodibenzofuran-2-yl)-3-nitrobenzenesulfonamide (CID 2887559) is N-(4-chloro-7,7-dimethyl-9-oxo-6,8-dihydrodibenzofuran-2-yl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(4-chloro-7,7-dimethyl-9-oxo-6,8-dihydrodibenzofuran-2-yl)-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(4-chloro-7,7-dimethyl-9-oxo-6,8-dihydrodibenzofuran-2-yl)-3-nitrobenzenesulfonamide is CC1(C)CC(=O)c2c(oc3c(Cl)cc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)cc23)C1.
What is the InChIKey of N-(4-chloro-7,7-dimethyl-9-oxo-6,8-dihydrodibenzofuran-2-yl)-3-nitrobenzenesulfonamide?
The InChIKey is IFFZOBNOQXBYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O6S/c1-20(2)9-16(24)18-14-6-11(7-15(21)19(14)29-17(18)10-20)22-30(27,28)13-5-3-4-12(8-13)23(25)26/h3-8,22H,9-10H2,1-2H3.
What are the key properties of N-(4-chloro-7,7-dimethyl-9-oxo-6,8-dihydrodibenzofuran-2-yl)-3-nitrobenzenesulfonamide?
N-(4-chloro-7,7-dimethyl-9-oxo-6,8-dihydrodibenzofuran-2-yl)-3-nitrobenzenesulfonamide has a molecular weight of 448.88 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-7,7-dimethyl-9-oxo-6,8-dihydrodibenzofuran-2-yl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 2887559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).