2-methyl-N-[(8R)-8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl]-5-nitrobenzenesulfonamide

C24H22N2O5S — CID 40893826

IUPAC2-methyl-N-[(8R)-8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl]-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1cc2c3c(oc2c2ccccc12)CC[C@@H](C)C3
InChIInChI=1S/C24H22N2O5S/c1-14-7-10-22-19(11-14)20-13-21(17-5-3-4-6-18(17)24(20)31-22)25-32(29,30)23-12-16(26(27)28)9-8-15(23)2/h3-6,8-9,12-14,25H,7,10-11H2,1-2H3/t14-/m1/s1
InChIKeyJXEQEMMVMRJPBK-CQSZACIVSA-N
MW450.52 g/mol
LogP5.73
Rot. Bonds4

About 2-methyl-N-[(8R)-8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl]-5-nitrobenzenesulfonamide

2-methyl-N-[(8R)-8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl]-5-nitrobenzenesulfonamide (PubChem CID 40893826) has the molecular formula C24H22N2O5S and a molecular weight of 450.52 g/mol. Its IUPAC name is 2-methyl-N-[(8R)-8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-methyl-N-[(8R)-8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl]-5-nitrobenzenesulfonamide
PubChem CID40893826
Molecular FormulaC24H22N2O5S
Molecular Weight450.52 g/mol
Exact Mass450.12
IUPAC Name2-methyl-N-[(8R)-8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl]-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1cc2c3c(oc2c2ccccc12)CC[C@@H](C)C3
InChIInChI=1S/C24H22N2O5S/c1-14-7-10-22-19(11-14)20-13-21(17-5-3-4-6-18(17)24(20)31-22)25-32(29,30)23-12-16(26(27)28)9-8-15(23)2/h3-6,8-9,12-14,25H,7,10-11H2,1-2H3/t14-/m1/s1
InChIKeyJXEQEMMVMRJPBK-CQSZACIVSA-N
XLogP5.73
TPSA102.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.52
LogP ≤ 55.73
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'}

Analyze 2-methyl-N-[(8R)-8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl]-5-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(8R)-8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl]-5-nitrobenzenesulfonamide?
The IUPAC name of 2-methyl-N-[(8R)-8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl]-5-nitrobenzenesulfonamide (CID 40893826) is 2-methyl-N-[(8R)-8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-methyl-N-[(8R)-8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl]-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-methyl-N-[(8R)-8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl]-5-nitrobenzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1cc2c3c(oc2c2ccccc12)CC[C@@H](C)C3.
What is the InChIKey of 2-methyl-N-[(8R)-8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl]-5-nitrobenzenesulfonamide?
The InChIKey is JXEQEMMVMRJPBK-CQSZACIVSA-N. The full InChI is InChI=1S/C24H22N2O5S/c1-14-7-10-22-19(11-14)20-13-21(17-5-3-4-6-18(17)24(20)31-22)25-32(29,30)23-12-16(26(27)28)9-8-15(23)2/h3-6,8-9,12-14,25H,7,10-11H2,1-2H3/t14-/m1/s1.
What are the key properties of 2-methyl-N-[(8R)-8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl]-5-nitrobenzenesulfonamide?
2-methyl-N-[(8R)-8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl]-5-nitrobenzenesulfonamide has a molecular weight of 450.52 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(8R)-8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 40893826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).