methyl 2-[(4-methylphenyl)sulfonylamino]-5-(4-nitroso-3-phenylphenoxy)benzoate

C27H22N2O6S — CID 89011824

IUPACmethyl 2-[(4-methylphenyl)sulfonylamino]-5-(4-nitroso-3-phenylphenoxy)benzoate
SMILESCOC(=O)c1cc(Oc2ccc(N=O)c(-c3ccccc3)c2)ccc1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H22N2O6S/c1-18-8-12-22(13-9-18)36(32,33)29-26-15-11-21(17-24(26)27(30)34-2)35-20-10-14-25(28-31)23(16-20)19-6-4-3-5-7-19/h3-17,29H,1-2H3
InChIKeyFDDFHRQKDINDDX-UHFFFAOYSA-N
MW502.55 g/mol
LogP6.44
Rot. Bonds8

About methyl 2-[(4-methylphenyl)sulfonylamino]-5-(4-nitroso-3-phenylphenoxy)benzoate

methyl 2-[(4-methylphenyl)sulfonylamino]-5-(4-nitroso-3-phenylphenoxy)benzoate (PubChem CID 89011824) has the molecular formula C27H22N2O6S and a molecular weight of 502.55 g/mol. Its IUPAC name is methyl 2-[(4-methylphenyl)sulfonylamino]-5-(4-nitroso-3-phenylphenoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-[(4-methylphenyl)sulfonylamino]-5-(4-nitroso-3-phenylphenoxy)benzoate
PubChem CID89011824
Molecular FormulaC27H22N2O6S
Molecular Weight502.55 g/mol
Exact Mass502.12
IUPAC Namemethyl 2-[(4-methylphenyl)sulfonylamino]-5-(4-nitroso-3-phenylphenoxy)benzoate
SMILESCOC(=O)c1cc(Oc2ccc(N=O)c(-c3ccccc3)c2)ccc1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H22N2O6S/c1-18-8-12-22(13-9-18)36(32,33)29-26-15-11-21(17-24(26)27(30)34-2)35-20-10-14-25(28-31)23(16-20)19-6-4-3-5-7-19/h3-17,29H,1-2H3
InChIKeyFDDFHRQKDINDDX-UHFFFAOYSA-N
XLogP6.44
TPSA111.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.55
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(4-methylphenyl)sulfonylamino]-5-(4-nitroso-3-phenylphenoxy)benzoate with MolForge

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Related Compounds

methyl 2-[(4-methylphenyl)sulfonylamino]-5-[4-[(4-methylphenyl)sulfonylamino]-3-phenylphenoxy]benzoate
CID 59566214
methyl 5-[3-(ethylamino)-4-nitrosophenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 89011777
methyl 5-[3-benzyl-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 59566236
methyl 5-(4-amino-3-benzylphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 59566203
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
N-(5-methoxy-2-phenylphenyl)-4-methylbenzenesulfonamide
CID 169370137
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
5-[5-fluoro-2-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 59566201
phenyl 2-[(4-methylphenyl)sulfonylamino]benzoate
CID 154135516
2-[(4-methylphenyl)sulfonylamino]-5-[4-[(4-methylphenyl)sulfonylamino]-3-pentoxyphenoxy]benzoic acid
CID 59566191

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methylphenyl)sulfonylamino]-5-(4-nitroso-3-phenylphenoxy)benzoate?
The IUPAC name of methyl 2-[(4-methylphenyl)sulfonylamino]-5-(4-nitroso-3-phenylphenoxy)benzoate (CID 89011824) is methyl 2-[(4-methylphenyl)sulfonylamino]-5-(4-nitroso-3-phenylphenoxy)benzoate.
What is the SMILES notation for methyl 2-[(4-methylphenyl)sulfonylamino]-5-(4-nitroso-3-phenylphenoxy)benzoate?
The canonical SMILES for methyl 2-[(4-methylphenyl)sulfonylamino]-5-(4-nitroso-3-phenylphenoxy)benzoate is COC(=O)c1cc(Oc2ccc(N=O)c(-c3ccccc3)c2)ccc1NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[(4-methylphenyl)sulfonylamino]-5-(4-nitroso-3-phenylphenoxy)benzoate?
The InChIKey is FDDFHRQKDINDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O6S/c1-18-8-12-22(13-9-18)36(32,33)29-26-15-11-21(17-24(26)27(30)34-2)35-20-10-14-25(28-31)23(16-20)19-6-4-3-5-7-19/h3-17,29H,1-2H3.
What are the key properties of methyl 2-[(4-methylphenyl)sulfonylamino]-5-(4-nitroso-3-phenylphenoxy)benzoate?
methyl 2-[(4-methylphenyl)sulfonylamino]-5-(4-nitroso-3-phenylphenoxy)benzoate has a molecular weight of 502.55 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methylphenyl)sulfonylamino]-5-(4-nitroso-3-phenylphenoxy)benzoate is sourced from PubChem (CID 89011824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).