benzyl 2-methyl-5-[(4-methylphenyl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate

C28H23NO5S — CID 2486113

IUPACbenzyl 2-methyl-5-[(4-methylphenyl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate
SMILESCc1ccc(S(=O)(=O)Nc2cc3c(C(=O)OCc4ccccc4)c(C)oc3c3ccccc23)cc1
InChIInChI=1S/C28H23NO5S/c1-18-12-14-21(15-13-18)35(31,32)29-25-16-24-26(28(30)33-17-20-8-4-3-5-9-20)19(2)34-27(24)23-11-7-6-10-22(23)25/h3-16,29H,17H2,1-2H3
InChIKeyAEQQDMMSOXGPSX-UHFFFAOYSA-N
MW485.56 g/mol
LogP6.36
Rot. Bonds6

About benzyl 2-methyl-5-[(4-methylphenyl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate

benzyl 2-methyl-5-[(4-methylphenyl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate (PubChem CID 2486113) has the molecular formula C28H23NO5S and a molecular weight of 485.56 g/mol. Its IUPAC name is benzyl 2-methyl-5-[(4-methylphenyl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate.

Molecular Properties

Compound Namebenzyl 2-methyl-5-[(4-methylphenyl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate
PubChem CID2486113
Molecular FormulaC28H23NO5S
Molecular Weight485.56 g/mol
Exact Mass485.13
IUPAC Namebenzyl 2-methyl-5-[(4-methylphenyl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate
SMILESCc1ccc(S(=O)(=O)Nc2cc3c(C(=O)OCc4ccccc4)c(C)oc3c3ccccc23)cc1
InChIInChI=1S/C28H23NO5S/c1-18-12-14-21(15-13-18)35(31,32)29-25-16-24-26(28(30)33-17-20-8-4-3-5-9-20)19(2)34-27(24)23-11-7-6-10-22(23)25/h3-16,29H,17H2,1-2H3
InChIKeyAEQQDMMSOXGPSX-UHFFFAOYSA-N
XLogP6.36
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.56
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-methyl-5-[(4-methylphenyl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate?
The IUPAC name of benzyl 2-methyl-5-[(4-methylphenyl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate (CID 2486113) is benzyl 2-methyl-5-[(4-methylphenyl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate.
What is the SMILES notation for benzyl 2-methyl-5-[(4-methylphenyl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate?
The canonical SMILES for benzyl 2-methyl-5-[(4-methylphenyl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate is Cc1ccc(S(=O)(=O)Nc2cc3c(C(=O)OCc4ccccc4)c(C)oc3c3ccccc23)cc1.
What is the InChIKey of benzyl 2-methyl-5-[(4-methylphenyl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate?
The InChIKey is AEQQDMMSOXGPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO5S/c1-18-12-14-21(15-13-18)35(31,32)29-25-16-24-26(28(30)33-17-20-8-4-3-5-9-20)19(2)34-27(24)23-11-7-6-10-22(23)25/h3-16,29H,17H2,1-2H3.
What are the key properties of benzyl 2-methyl-5-[(4-methylphenyl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate?
benzyl 2-methyl-5-[(4-methylphenyl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate has a molecular weight of 485.56 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methyl-5-[(4-methylphenyl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate is sourced from PubChem (CID 2486113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).