2-chloro-N-(4-chloro-6,7,8,9-tetrahydrodibenzofuran-2-yl)-5-nitrobenzenesulfonamide

C18H14Cl2N2O5S — CID 4990147

IUPAC2-chloro-N-(4-chloro-6,7,8,9-tetrahydrodibenzofuran-2-yl)-5-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)Nc2cc(Cl)c3oc4c(c3c2)CCCC4)c1
InChIInChI=1S/C18H14Cl2N2O5S/c19-14-6-5-11(22(23)24)9-17(14)28(25,26)21-10-7-13-12-3-1-2-4-16(12)27-18(13)15(20)8-10/h5-9,21H,1-4H2
InChIKeyOQCGAMXVLGLHOD-UHFFFAOYSA-N
MW441.29 g/mol
LogP5.33
Rot. Bonds4

About 2-chloro-N-(4-chloro-6,7,8,9-tetrahydrodibenzofuran-2-yl)-5-nitrobenzenesulfonamide

2-chloro-N-(4-chloro-6,7,8,9-tetrahydrodibenzofuran-2-yl)-5-nitrobenzenesulfonamide (PubChem CID 4990147) has the molecular formula C18H14Cl2N2O5S and a molecular weight of 441.29 g/mol. Its IUPAC name is 2-chloro-N-(4-chloro-6,7,8,9-tetrahydrodibenzofuran-2-yl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-(4-chloro-6,7,8,9-tetrahydrodibenzofuran-2-yl)-5-nitrobenzenesulfonamide
PubChem CID4990147
Molecular FormulaC18H14Cl2N2O5S
Molecular Weight441.29 g/mol
Exact Mass440.00
IUPAC Name2-chloro-N-(4-chloro-6,7,8,9-tetrahydrodibenzofuran-2-yl)-5-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)Nc2cc(Cl)c3oc4c(c3c2)CCCC4)c1
InChIInChI=1S/C18H14Cl2N2O5S/c19-14-6-5-11(22(23)24)9-17(14)28(25,26)21-10-7-13-12-3-1-2-4-16(12)27-18(13)15(20)8-10/h5-9,21H,1-4H2
InChIKeyOQCGAMXVLGLHOD-UHFFFAOYSA-N
XLogP5.33
TPSA102.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.29
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chloro-5-nitro-N-(4-nitrophenyl)benzenesulfonamide
CID 7559501
4-chloro-3-nitro-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)benzenesulfonamide
CID 2873288
2-chloro-N-(4-methylphenyl)-5-nitrobenzenesulfonamide
CID 2844050
2-chloro-5-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
CID 4129284
2-chloro-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 2871205
N-(4-chloro-7,7-dimethyl-9-oxo-6,8-dihydrodibenzofuran-2-yl)-3-nitrobenzenesulfonamide
CID 2887559
4-chloro-3-methyl-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)benzenesulfonamide
CID 4826401
N-(4-chloro-9-oxo-7,8-dihydro-6H-dibenzofuran-2-yl)-2-methylbenzenesulfonamide
CID 15996493
N-(4-chloro-9-oxo-7,8-dihydro-6H-dibenzofuran-2-yl)-4-methoxy-3-nitrobenzenesulfonamide
CID 2946507
2-chloro-N-cyclohexyl-5-nitrobenzenesulfonamide
CID 4115562
2,5-dichloro-N-(4-chloro-7,7-dimethyl-9-oxo-6,8-dihydrodibenzofuran-2-yl)benzenesulfonamide
CID 2355048
2-methyl-N-[(8R)-8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl]-5-nitrobenzenesulfonamide
CID 40893826

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-chloro-6,7,8,9-tetrahydrodibenzofuran-2-yl)-5-nitrobenzenesulfonamide?
The IUPAC name of 2-chloro-N-(4-chloro-6,7,8,9-tetrahydrodibenzofuran-2-yl)-5-nitrobenzenesulfonamide (CID 4990147) is 2-chloro-N-(4-chloro-6,7,8,9-tetrahydrodibenzofuran-2-yl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-(4-chloro-6,7,8,9-tetrahydrodibenzofuran-2-yl)-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-chloro-N-(4-chloro-6,7,8,9-tetrahydrodibenzofuran-2-yl)-5-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)Nc2cc(Cl)c3oc4c(c3c2)CCCC4)c1.
What is the InChIKey of 2-chloro-N-(4-chloro-6,7,8,9-tetrahydrodibenzofuran-2-yl)-5-nitrobenzenesulfonamide?
The InChIKey is OQCGAMXVLGLHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2O5S/c19-14-6-5-11(22(23)24)9-17(14)28(25,26)21-10-7-13-12-3-1-2-4-16(12)27-18(13)15(20)8-10/h5-9,21H,1-4H2.
What are the key properties of 2-chloro-N-(4-chloro-6,7,8,9-tetrahydrodibenzofuran-2-yl)-5-nitrobenzenesulfonamide?
2-chloro-N-(4-chloro-6,7,8,9-tetrahydrodibenzofuran-2-yl)-5-nitrobenzenesulfonamide has a molecular weight of 441.29 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-chloro-6,7,8,9-tetrahydrodibenzofuran-2-yl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 4990147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).