[(5-methoxy-2-methylbenzo[g][1]benzofuran-3-yl)amino] 4-methylbenzenesulfonate

C21H19NO5S — CID 123834761

IUPAC[(5-methoxy-2-methylbenzo[g][1]benzofuran-3-yl)amino] 4-methylbenzenesulfonate
SMILESCOc1cc2c(NOS(=O)(=O)c3ccc(C)cc3)c(C)oc2c2ccccc12
InChIInChI=1S/C21H19NO5S/c1-13-8-10-15(11-9-13)28(23,24)27-22-20-14(2)26-21-17-7-5-4-6-16(17)19(25-3)12-18(20)21/h4-12,22H,1-3H3
InChIKeyJEITYRNVTLJRHI-UHFFFAOYSA-N
MW397.45 g/mol
LogP4.94
Rot. Bonds5

About [(5-methoxy-2-methylbenzo[g][1]benzofuran-3-yl)amino] 4-methylbenzenesulfonate

[(5-methoxy-2-methylbenzo[g][1]benzofuran-3-yl)amino] 4-methylbenzenesulfonate (PubChem CID 123834761) has the molecular formula C21H19NO5S and a molecular weight of 397.45 g/mol. Its IUPAC name is [(5-methoxy-2-methylbenzo[g][1]benzofuran-3-yl)amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(5-methoxy-2-methylbenzo[g][1]benzofuran-3-yl)amino] 4-methylbenzenesulfonate
PubChem CID123834761
Molecular FormulaC21H19NO5S
Molecular Weight397.45 g/mol
Exact Mass397.10
IUPAC Name[(5-methoxy-2-methylbenzo[g][1]benzofuran-3-yl)amino] 4-methylbenzenesulfonate
SMILESCOc1cc2c(NOS(=O)(=O)c3ccc(C)cc3)c(C)oc2c2ccccc12
InChIInChI=1S/C21H19NO5S/c1-13-8-10-15(11-9-13)28(23,24)27-22-20-14(2)26-21-17-7-5-4-6-16(17)19(25-3)12-18(20)21/h4-12,22H,1-3H3
InChIKeyJEITYRNVTLJRHI-UHFFFAOYSA-N
XLogP4.94
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(5-methoxy-2-methylbenzo[g][1]benzofuran-3-yl)amino] 4-methylbenzenesulfonate with MolForge

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

Launch Full Analysis

Related Compounds

[(2-methylbenzo[g][1]benzofuran-3-yl)amino] 4-methylbenzenesulfonate
CID 123551104
methyl 2-methyl-5-[(4-methylphenyl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate
CID 2486172
(methoxyamino) 4-methylbenzenesulfonate
CID 175159749
[(4-methoxy-2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 4-methylbenzenesulfonate
CID 87537304
(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate
CID 101078205
(2-methoxyanilino) 4-aminobenzenesulfonate
CID 88734298
[4-(anilinomethyl)-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 126116668
[(2-methoxy-3,4-dihydronaphthalen-1-yl)amino] 4-methylbenzenesulfonate
CID 57175041
methyl 4-(4-methylphenyl)sulfonyloxynaphthalene-2-carboxylate
CID 11013717
2-[(4-methylphenyl)sulfonyloxyamino]benzoic acid
CID 15210078
1-methoxy-4-[4-(4-methylphenyl)sulfonylphenoxy]naphthalene;2-methoxy-6-[4-(4-methylphenyl)sulfonylphenoxy]naphthalene;1-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]sulfonyl-4-methylbenzene
CID 158339825
2-[2-(2-methoxyphenyl)ethoxy]ethyl 4-methylbenzenesulfonate
CID 86609999

Frequently Asked Questions

What is the IUPAC name of [(5-methoxy-2-methylbenzo[g][1]benzofuran-3-yl)amino] 4-methylbenzenesulfonate?
The IUPAC name of [(5-methoxy-2-methylbenzo[g][1]benzofuran-3-yl)amino] 4-methylbenzenesulfonate (CID 123834761) is [(5-methoxy-2-methylbenzo[g][1]benzofuran-3-yl)amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [(5-methoxy-2-methylbenzo[g][1]benzofuran-3-yl)amino] 4-methylbenzenesulfonate?
The canonical SMILES for [(5-methoxy-2-methylbenzo[g][1]benzofuran-3-yl)amino] 4-methylbenzenesulfonate is COc1cc2c(NOS(=O)(=O)c3ccc(C)cc3)c(C)oc2c2ccccc12.
What is the InChIKey of [(5-methoxy-2-methylbenzo[g][1]benzofuran-3-yl)amino] 4-methylbenzenesulfonate?
The InChIKey is JEITYRNVTLJRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5S/c1-13-8-10-15(11-9-13)28(23,24)27-22-20-14(2)26-21-17-7-5-4-6-16(17)19(25-3)12-18(20)21/h4-12,22H,1-3H3.
What are the key properties of [(5-methoxy-2-methylbenzo[g][1]benzofuran-3-yl)amino] 4-methylbenzenesulfonate?
[(5-methoxy-2-methylbenzo[g][1]benzofuran-3-yl)amino] 4-methylbenzenesulfonate has a molecular weight of 397.45 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-methoxy-2-methylbenzo[g][1]benzofuran-3-yl)amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 123834761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).