methyl 5-(4-amino-3-benzylphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoate

C28H26N2O5S — CID 59566203

IUPACmethyl 5-(4-amino-3-benzylphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoate
SMILESCOC(=O)c1cc(Oc2ccc(N)c(Cc3ccccc3)c2)ccc1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H26N2O5S/c1-19-8-12-24(13-9-19)36(32,33)30-27-15-11-23(18-25(27)28(31)34-2)35-22-10-14-26(29)21(17-22)16-20-6-4-3-5-7-20/h3-15,17-18,30H,16,29H2,1-2H3
InChIKeyBJCJJPBEORAMEY-UHFFFAOYSA-N
MW502.59 g/mol
LogP5.55
Rot. Bonds8

About methyl 5-(4-amino-3-benzylphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoate

methyl 5-(4-amino-3-benzylphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoate (PubChem CID 59566203) has the molecular formula C28H26N2O5S and a molecular weight of 502.59 g/mol. Its IUPAC name is methyl 5-(4-amino-3-benzylphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 5-(4-amino-3-benzylphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoate
PubChem CID59566203
Molecular FormulaC28H26N2O5S
Molecular Weight502.59 g/mol
Exact Mass502.16
IUPAC Namemethyl 5-(4-amino-3-benzylphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoate
SMILESCOC(=O)c1cc(Oc2ccc(N)c(Cc3ccccc3)c2)ccc1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H26N2O5S/c1-19-8-12-24(13-9-19)36(32,33)30-27-15-11-23(18-25(27)28(31)34-2)35-22-10-14-26(29)21(17-22)16-20-6-4-3-5-7-20/h3-15,17-18,30H,16,29H2,1-2H3
InChIKeyBJCJJPBEORAMEY-UHFFFAOYSA-N
XLogP5.55
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.59
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[3-benzyl-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 59566236
methyl 2-[(4-methylphenyl)sulfonylamino]-5-[4-[(4-methylphenyl)sulfonylamino]-3-phenylphenoxy]benzoate
CID 59566214
1-amino-2-benzyl-4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinatoanilino)phenoxy]benzene
CID 68671363
methyl 2-[(4-methylphenyl)sulfonylamino]-5-(4-nitroso-3-phenylphenoxy)benzoate
CID 89011824
methyl 5-[3-ethenyl-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 59566200
5-[3-(hydroxymethyl)-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 59566184
methyl 5-[3-(ethylamino)-4-nitrosophenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 89011777
methyl 5-(4-amino-3-ethylphenoxy)-2-[(4-methylphenyl)sulfanylamino]benzoate
CID 143551297
methyl 2-[(4-methylphenyl)sulfonylamino]-5-[4-nitro-3-(propylamino)phenoxy]benzoate
CID 59566186
methyl 5-[3-(ethylamino)-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfanylamino]benzoate
CID 143551248
N-[2-amino-4-(4-methoxyphenoxy)phenyl]-4-methylbenzenesulfonamide
CID 11696675
ethyl 5-methyl-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 150114167

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-amino-3-benzylphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoate?
The IUPAC name of methyl 5-(4-amino-3-benzylphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoate (CID 59566203) is methyl 5-(4-amino-3-benzylphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for methyl 5-(4-amino-3-benzylphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoate?
The canonical SMILES for methyl 5-(4-amino-3-benzylphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoate is COC(=O)c1cc(Oc2ccc(N)c(Cc3ccccc3)c2)ccc1NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 5-(4-amino-3-benzylphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoate?
The InChIKey is BJCJJPBEORAMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O5S/c1-19-8-12-24(13-9-19)36(32,33)30-27-15-11-23(18-25(27)28(31)34-2)35-22-10-14-26(29)21(17-22)16-20-6-4-3-5-7-20/h3-15,17-18,30H,16,29H2,1-2H3.
What are the key properties of methyl 5-(4-amino-3-benzylphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoate?
methyl 5-(4-amino-3-benzylphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoate has a molecular weight of 502.59 g/mol, XLogP of 5.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-amino-3-benzylphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 59566203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).