heptyl 5-[(2,5-dimethylphenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylate

C29H33NO5S — CID 2486248

IUPACheptyl 5-[(2,5-dimethylphenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylate
SMILESCCCCCCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1cc(C)ccc1C)c1ccccc12
InChIInChI=1S/C29H33NO5S/c1-5-6-7-8-11-16-34-29(31)27-21(4)35-28-23-13-10-9-12-22(23)25(18-24(27)28)30-36(32,33)26-17-19(2)14-15-20(26)3/h9-10,12-15,17-18,30H,5-8,11,16H2,1-4H3
InChIKeyJFEMAJVHMZWSJR-UHFFFAOYSA-N
MW507.65 g/mol
LogP7.44
Rot. Bonds10

About heptyl 5-[(2,5-dimethylphenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylate

heptyl 5-[(2,5-dimethylphenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylate (PubChem CID 2486248) has the molecular formula C29H33NO5S and a molecular weight of 507.65 g/mol. Its IUPAC name is heptyl 5-[(2,5-dimethylphenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylate.

Molecular Properties

Compound Nameheptyl 5-[(2,5-dimethylphenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylate
PubChem CID2486248
Molecular FormulaC29H33NO5S
Molecular Weight507.65 g/mol
Exact Mass507.21
IUPAC Nameheptyl 5-[(2,5-dimethylphenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylate
SMILESCCCCCCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1cc(C)ccc1C)c1ccccc12
InChIInChI=1S/C29H33NO5S/c1-5-6-7-8-11-16-34-29(31)27-21(4)35-28-23-13-10-9-12-22(23)25(18-24(27)28)30-36(32,33)26-17-19(2)14-15-20(26)3/h9-10,12-15,17-18,30H,5-8,11,16H2,1-4H3
InChIKeyJFEMAJVHMZWSJR-UHFFFAOYSA-N
XLogP7.44
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.65
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methyl-5-[(4-methylphenyl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate
CID 2486172
ethyl 5-[(4-chlorophenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylate
CID 5000421
ethyl 2-methyl-5-[(4-methylphenyl)sulfamoyl]benzo[g][1]benzofuran-3-carboxylate
CID 171977289
2,5-dimethyl-N-(7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl)benzenesulfonamide
CID 3483588
pentyl 5-[(4-tert-butylphenyl)sulfonylamino]-2,6-dimethyl-1-benzofuran-3-carboxylate
CID 4855583
ethyl 5-(benzenesulfonamido)-2-phenylbenzo[g][1]benzofuran-3-carboxylate
CID 1490255
5-[(4-ethoxyphenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylic acid
CID 16761798
4-methyl-N-(2-methylphenyl)-2-pentoxybenzenesulfonamide
CID 16645091
ethyl 5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate
CID 678599
5-[(4-fluorophenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylic acid
CID 7574180
5-(benzenesulfonamido)-2-methyl-N-phenylbenzo[g][1]benzofuran-3-carboxamide
CID 25037352
N-decyl-2,5-dimethylbenzenesulfonamide
CID 19681411

Frequently Asked Questions

What is the IUPAC name of heptyl 5-[(2,5-dimethylphenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylate?
The IUPAC name of heptyl 5-[(2,5-dimethylphenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylate (CID 2486248) is heptyl 5-[(2,5-dimethylphenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylate.
What is the SMILES notation for heptyl 5-[(2,5-dimethylphenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylate?
The canonical SMILES for heptyl 5-[(2,5-dimethylphenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylate is CCCCCCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1cc(C)ccc1C)c1ccccc12.
What is the InChIKey of heptyl 5-[(2,5-dimethylphenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylate?
The InChIKey is JFEMAJVHMZWSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO5S/c1-5-6-7-8-11-16-34-29(31)27-21(4)35-28-23-13-10-9-12-22(23)25(18-24(27)28)30-36(32,33)26-17-19(2)14-15-20(26)3/h9-10,12-15,17-18,30H,5-8,11,16H2,1-4H3.
What are the key properties of heptyl 5-[(2,5-dimethylphenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylate?
heptyl 5-[(2,5-dimethylphenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylate has a molecular weight of 507.65 g/mol, XLogP of 7.44, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 5-[(2,5-dimethylphenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylate is sourced from PubChem (CID 2486248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).