methyl 5-[3-(ethylamino)-4-nitrosophenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoate

C23H23N3O6S — CID 89011777

IUPACmethyl 5-[3-(ethylamino)-4-nitrosophenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoate
SMILESCCNc1cc(Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)c(C(=O)OC)c2)ccc1N=O
InChIInChI=1S/C23H23N3O6S/c1-4-24-22-14-17(8-12-21(22)25-28)32-16-7-11-20(19(13-16)23(27)31-3)26-33(29,30)18-9-5-15(2)6-10-18/h5-14,24,26H,4H2,1-3H3
InChIKeyMJLGRZMPTCDWMW-UHFFFAOYSA-N
MW469.52 g/mol
LogP5.20
Rot. Bonds9

About methyl 5-[3-(ethylamino)-4-nitrosophenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoate

methyl 5-[3-(ethylamino)-4-nitrosophenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoate (PubChem CID 89011777) has the molecular formula C23H23N3O6S and a molecular weight of 469.52 g/mol. Its IUPAC name is methyl 5-[3-(ethylamino)-4-nitrosophenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 5-[3-(ethylamino)-4-nitrosophenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoate
PubChem CID89011777
Molecular FormulaC23H23N3O6S
Molecular Weight469.52 g/mol
Exact Mass469.13
IUPAC Namemethyl 5-[3-(ethylamino)-4-nitrosophenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoate
SMILESCCNc1cc(Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)c(C(=O)OC)c2)ccc1N=O
InChIInChI=1S/C23H23N3O6S/c1-4-24-22-14-17(8-12-21(22)25-28)32-16-7-11-20(19(13-16)23(27)31-3)26-33(29,30)18-9-5-15(2)6-10-18/h5-14,24,26H,4H2,1-3H3
InChIKeyMJLGRZMPTCDWMW-UHFFFAOYSA-N
XLogP5.20
TPSA123.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.52
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

methyl 2-[(4-methylphenyl)sulfonylamino]-5-(4-nitroso-3-phenylphenoxy)benzoate
CID 89011824
methyl 5-[3-(ethylamino)-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfanylamino]benzoate
CID 143551248
methyl 5-[3-benzyl-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 59566236
methyl 2-[(4-methylphenyl)sulfonylamino]-5-[4-nitro-3-(propylamino)phenoxy]benzoate
CID 59566186
methyl 5-[3-ethenyl-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 59566200
methyl 2-[(4-methylphenyl)sulfonylamino]-5-[4-[(4-methylphenyl)sulfonylamino]-3-phenylphenoxy]benzoate
CID 59566214
methyl 5-(4-amino-3-benzylphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 59566203
5-[3-(hydroxymethyl)-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 59566184
ethyl 5-methyl-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 150114167
2-[(4-methylphenyl)sulfonylamino]-5-[4-[(4-methylphenyl)sulfonylamino]-3-pentoxyphenoxy]benzoic acid
CID 59566191
ethyl 5-chloro-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 139957908
methyl 4-fluoro-5-methyl-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 169372761

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-(ethylamino)-4-nitrosophenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoate?
The IUPAC name of methyl 5-[3-(ethylamino)-4-nitrosophenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoate (CID 89011777) is methyl 5-[3-(ethylamino)-4-nitrosophenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for methyl 5-[3-(ethylamino)-4-nitrosophenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoate?
The canonical SMILES for methyl 5-[3-(ethylamino)-4-nitrosophenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoate is CCNc1cc(Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)c(C(=O)OC)c2)ccc1N=O.
What is the InChIKey of methyl 5-[3-(ethylamino)-4-nitrosophenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoate?
The InChIKey is MJLGRZMPTCDWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O6S/c1-4-24-22-14-17(8-12-21(22)25-28)32-16-7-11-20(19(13-16)23(27)31-3)26-33(29,30)18-9-5-15(2)6-10-18/h5-14,24,26H,4H2,1-3H3.
What are the key properties of methyl 5-[3-(ethylamino)-4-nitrosophenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoate?
methyl 5-[3-(ethylamino)-4-nitrosophenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoate has a molecular weight of 469.52 g/mol, XLogP of 5.20, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-(ethylamino)-4-nitrosophenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 89011777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).