benzyl 5-[(2,4-dimethylphenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylate

C29H25NO5S — CID 2486038

IUPACbenzyl 5-[(2,4-dimethylphenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylate
SMILESCc1ccc(S(=O)(=O)Nc2cc3c(C(=O)OCc4ccccc4)c(C)oc3c3ccccc23)c(C)c1
InChIInChI=1S/C29H25NO5S/c1-18-13-14-26(19(2)15-18)36(32,33)30-25-16-24-27(29(31)34-17-21-9-5-4-6-10-21)20(3)35-28(24)23-12-8-7-11-22(23)25/h4-16,30H,17H2,1-3H3
InChIKeyKEAYNOGECXOTCR-UHFFFAOYSA-N
MW499.59 g/mol
LogP6.67
Rot. Bonds6

About benzyl 5-[(2,4-dimethylphenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylate

benzyl 5-[(2,4-dimethylphenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylate (PubChem CID 2486038) has the molecular formula C29H25NO5S and a molecular weight of 499.59 g/mol. Its IUPAC name is benzyl 5-[(2,4-dimethylphenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylate.

Molecular Properties

Compound Namebenzyl 5-[(2,4-dimethylphenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylate
PubChem CID2486038
Molecular FormulaC29H25NO5S
Molecular Weight499.59 g/mol
Exact Mass499.15
IUPAC Namebenzyl 5-[(2,4-dimethylphenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylate
SMILESCc1ccc(S(=O)(=O)Nc2cc3c(C(=O)OCc4ccccc4)c(C)oc3c3ccccc23)c(C)c1
InChIInChI=1S/C29H25NO5S/c1-18-13-14-26(19(2)15-18)36(32,33)30-25-16-24-27(29(31)34-17-21-9-5-4-6-10-21)20(3)35-28(24)23-12-8-7-11-22(23)25/h4-16,30H,17H2,1-3H3
InChIKeyKEAYNOGECXOTCR-UHFFFAOYSA-N
XLogP6.67
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.59
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl 5-[(2,4-dimethylphenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylate with MolForge

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Related Compounds

N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-4-methylbenzenesulfonamide
CID 789221
5-{[(4-Chlorophenyl)sulfonyl]amino}-2-methylnaphtho[1,2-b]furan-3-carboxylic acid
CID 1820482
Ethyl 5-{[(4-isopropylphenyl)sulfonyl]amino}-2-phenyl-1-benzofuran-3-carboxylate
CID 2486239
Benzyl 2-methyl-5-{[(4-methylphenyl)sulfonyl]amino}naphtho[1,2-b]furan-3-carboxylate
CID 2486113
Methyl 2-(methoxymethyl)-5-{[(4-methylphenyl)sulfonyl]amino}-1-benzofuran-3-carboxylate
CID 2910878
Ethyl 5-{[(4-methoxyphenyl)sulfonyl]amino}-2-phenyl-1-benzofuran-3-carboxylate
CID 9541625
Propyl 5-(4-ethoxybenzenesulfonamido)-2-methylnaphtho[1,2-B]furan-3-carboxylate
CID 15991192
2-Methoxyethyl 2-methyl-5-[(phenylsulfonyl)amino]-1-benzofuran-3-carboxylate
CID 651741
5-(4-Carboxy-benzenesulfonylamino)-2-methyl-benzofuran-3-carboxylic acid 2-methoxy-ethyl ester
CID 654888
Ethyl 2-methyl-5-{[(2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfonyl]amino}-1-benzofuran-3-carboxylate
CID 992505
4-(3-Acetyl-2-methyl-benzofuran-5-ylsulfamoyl)-benzoic acid
CID 1094890
4-[(3-Ethoxycarbonyl-2-methyl-1-benzofuran-5-yl)sulfamoyl]benzoic acid
CID 1094891

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[(2,4-dimethylphenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylate?
The IUPAC name of benzyl 5-[(2,4-dimethylphenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylate (CID 2486038) is benzyl 5-[(2,4-dimethylphenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylate.
What is the SMILES notation for benzyl 5-[(2,4-dimethylphenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylate?
The canonical SMILES for benzyl 5-[(2,4-dimethylphenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylate is Cc1ccc(S(=O)(=O)Nc2cc3c(C(=O)OCc4ccccc4)c(C)oc3c3ccccc23)c(C)c1.
What is the InChIKey of benzyl 5-[(2,4-dimethylphenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylate?
The InChIKey is KEAYNOGECXOTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO5S/c1-18-13-14-26(19(2)15-18)36(32,33)30-25-16-24-27(29(31)34-17-21-9-5-4-6-10-21)20(3)35-28(24)23-12-8-7-11-22(23)25/h4-16,30H,17H2,1-3H3.
What are the key properties of benzyl 5-[(2,4-dimethylphenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylate?
benzyl 5-[(2,4-dimethylphenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylate has a molecular weight of 499.59 g/mol, XLogP of 6.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[(2,4-dimethylphenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylate is sourced from PubChem (CID 2486038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).