2-(4-sulfamoylphenoxy)ethyl 2-methoxy-4-methylsulfanylbenzoate

C17H19NO6S2 — CID 9200762

IUPAC2-(4-sulfamoylphenoxy)ethyl 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cc(SC)ccc1C(=O)OCCOc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H19NO6S2/c1-22-16-11-13(25-2)5-8-15(16)17(19)24-10-9-23-12-3-6-14(7-4-12)26(18,20)21/h3-8,11H,9-10H2,1-2H3,(H2,18,20,21)
InChIKeySVCHQNSWZJXVMD-UHFFFAOYSA-N
MW397.47 g/mol
LogP2.30
Rot. Bonds8

About 2-(4-sulfamoylphenoxy)ethyl 2-methoxy-4-methylsulfanylbenzoate

2-(4-sulfamoylphenoxy)ethyl 2-methoxy-4-methylsulfanylbenzoate (PubChem CID 9200762) has the molecular formula C17H19NO6S2 and a molecular weight of 397.47 g/mol. Its IUPAC name is 2-(4-sulfamoylphenoxy)ethyl 2-methoxy-4-methylsulfanylbenzoate.

Molecular Properties

Compound Name2-(4-sulfamoylphenoxy)ethyl 2-methoxy-4-methylsulfanylbenzoate
PubChem CID9200762
Molecular FormulaC17H19NO6S2
Molecular Weight397.47 g/mol
Exact Mass397.07
IUPAC Name2-(4-sulfamoylphenoxy)ethyl 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cc(SC)ccc1C(=O)OCCOc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H19NO6S2/c1-22-16-11-13(25-2)5-8-15(16)17(19)24-10-9-23-12-3-6-14(7-4-12)26(18,20)21/h3-8,11H,9-10H2,1-2H3,(H2,18,20,21)
InChIKeySVCHQNSWZJXVMD-UHFFFAOYSA-N
XLogP2.30
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methoxyphenyl)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8014248
2-(4-sulfamoylphenoxy)ethyl 2-chloro-4,5-difluorobenzoate
CID 9229725
2-(4-sulfamoylphenoxy)ethyl 3-(4-methoxyphenoxy)propanoate
CID 34429524
2-methoxyethyl 2-methoxy-5-sulfamoylbenzoate
CID 27910852
2-(1,3-dioxoisoindol-2-yl)ethyl 2-methoxy-4-methylsulfanylbenzoate
CID 2681863
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 9200733
2-(4-chlorophenoxy)ethyl 2,4,5-trimethoxybenzoate
CID 2488036
(4-chlorophenyl)methyl 2-methoxy-4-methylsulfanylbenzoate
CID 23732208
2-(4-sulfamoylphenoxy)ethyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 46829137
methyl 4-methylsulfanyl-2-propoxybenzoate
CID 86116633
[2-(tert-butylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 2693253
2-(4-methoxyphenoxy)ethyl 2,4-dihydroxybenzoate
CID 2647186

Frequently Asked Questions

What is the IUPAC name of 2-(4-sulfamoylphenoxy)ethyl 2-methoxy-4-methylsulfanylbenzoate?
The IUPAC name of 2-(4-sulfamoylphenoxy)ethyl 2-methoxy-4-methylsulfanylbenzoate (CID 9200762) is 2-(4-sulfamoylphenoxy)ethyl 2-methoxy-4-methylsulfanylbenzoate.
What is the SMILES notation for 2-(4-sulfamoylphenoxy)ethyl 2-methoxy-4-methylsulfanylbenzoate?
The canonical SMILES for 2-(4-sulfamoylphenoxy)ethyl 2-methoxy-4-methylsulfanylbenzoate is COc1cc(SC)ccc1C(=O)OCCOc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 2-(4-sulfamoylphenoxy)ethyl 2-methoxy-4-methylsulfanylbenzoate?
The InChIKey is SVCHQNSWZJXVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO6S2/c1-22-16-11-13(25-2)5-8-15(16)17(19)24-10-9-23-12-3-6-14(7-4-12)26(18,20)21/h3-8,11H,9-10H2,1-2H3,(H2,18,20,21).
What are the key properties of 2-(4-sulfamoylphenoxy)ethyl 2-methoxy-4-methylsulfanylbenzoate?
2-(4-sulfamoylphenoxy)ethyl 2-methoxy-4-methylsulfanylbenzoate has a molecular weight of 397.47 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-sulfamoylphenoxy)ethyl 2-methoxy-4-methylsulfanylbenzoate is sourced from PubChem (CID 9200762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).