methyl 4-[4-[2-(dimethylamino)ethyl]phenoxy]-3-sulfamoylbenzoate

C18H22N2O5S — CID 18788844

IUPACmethyl 4-[4-[2-(dimethylamino)ethyl]phenoxy]-3-sulfamoylbenzoate
SMILESCOC(=O)c1ccc(Oc2ccc(CCN(C)C)cc2)c(S(N)(=O)=O)c1
InChIInChI=1S/C18H22N2O5S/c1-20(2)11-10-13-4-7-15(8-5-13)25-16-9-6-14(18(21)24-3)12-17(16)26(19,22)23/h4-9,12H,10-11H2,1-3H3,(H2,19,22,23)
InChIKeyTUDIYILNAFRSPU-UHFFFAOYSA-N
MW378.45 g/mol
LogP2.02
Rot. Bonds7

About methyl 4-[4-[2-(dimethylamino)ethyl]phenoxy]-3-sulfamoylbenzoate

methyl 4-[4-[2-(dimethylamino)ethyl]phenoxy]-3-sulfamoylbenzoate (PubChem CID 18788844) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is methyl 4-[4-[2-(dimethylamino)ethyl]phenoxy]-3-sulfamoylbenzoate.

Molecular Properties

Compound Namemethyl 4-[4-[2-(dimethylamino)ethyl]phenoxy]-3-sulfamoylbenzoate
PubChem CID18788844
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Namemethyl 4-[4-[2-(dimethylamino)ethyl]phenoxy]-3-sulfamoylbenzoate
SMILESCOC(=O)c1ccc(Oc2ccc(CCN(C)C)cc2)c(S(N)(=O)=O)c1
InChIInChI=1S/C18H22N2O5S/c1-20(2)11-10-13-4-7-15(8-5-13)25-16-9-6-14(18(21)24-3)12-17(16)26(19,22)23/h4-9,12H,10-11H2,1-3H3,(H2,19,22,23)
InChIKeyTUDIYILNAFRSPU-UHFFFAOYSA-N
XLogP2.02
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2-(dimethylamino)ethyl]phenoxy]-3-sulfamoylbenzoate?
The IUPAC name of methyl 4-[4-[2-(dimethylamino)ethyl]phenoxy]-3-sulfamoylbenzoate (CID 18788844) is methyl 4-[4-[2-(dimethylamino)ethyl]phenoxy]-3-sulfamoylbenzoate.
What is the SMILES notation for methyl 4-[4-[2-(dimethylamino)ethyl]phenoxy]-3-sulfamoylbenzoate?
The canonical SMILES for methyl 4-[4-[2-(dimethylamino)ethyl]phenoxy]-3-sulfamoylbenzoate is COC(=O)c1ccc(Oc2ccc(CCN(C)C)cc2)c(S(N)(=O)=O)c1.
What is the InChIKey of methyl 4-[4-[2-(dimethylamino)ethyl]phenoxy]-3-sulfamoylbenzoate?
The InChIKey is TUDIYILNAFRSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-20(2)11-10-13-4-7-15(8-5-13)25-16-9-6-14(18(21)24-3)12-17(16)26(19,22)23/h4-9,12H,10-11H2,1-3H3,(H2,19,22,23).
What are the key properties of methyl 4-[4-[2-(dimethylamino)ethyl]phenoxy]-3-sulfamoylbenzoate?
methyl 4-[4-[2-(dimethylamino)ethyl]phenoxy]-3-sulfamoylbenzoate has a molecular weight of 378.45 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[2-(dimethylamino)ethyl]phenoxy]-3-sulfamoylbenzoate is sourced from PubChem (CID 18788844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).