methyl 2-[4-[2-[(4-methylphenyl)sulfonylamino]-1-sulfanylethyl]phenoxy]acetate

C18H21NO5S2 — CID 57291912

IUPACmethyl 2-[4-[2-[(4-methylphenyl)sulfonylamino]-1-sulfanylethyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(C(S)CNS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H21NO5S2/c1-13-3-9-16(10-4-13)26(21,22)19-11-17(25)14-5-7-15(8-6-14)24-12-18(20)23-2/h3-10,17,19,25H,11-12H2,1-2H3
InChIKeyKOPIUHWELRKDHI-UHFFFAOYSA-N
MW395.50 g/mol
LogP2.50
Rot. Bonds8

About methyl 2-[4-[2-[(4-methylphenyl)sulfonylamino]-1-sulfanylethyl]phenoxy]acetate

methyl 2-[4-[2-[(4-methylphenyl)sulfonylamino]-1-sulfanylethyl]phenoxy]acetate (PubChem CID 57291912) has the molecular formula C18H21NO5S2 and a molecular weight of 395.50 g/mol. Its IUPAC name is methyl 2-[4-[2-[(4-methylphenyl)sulfonylamino]-1-sulfanylethyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[(4-methylphenyl)sulfonylamino]-1-sulfanylethyl]phenoxy]acetate
PubChem CID57291912
Molecular FormulaC18H21NO5S2
Molecular Weight395.50 g/mol
Exact Mass395.09
IUPAC Namemethyl 2-[4-[2-[(4-methylphenyl)sulfonylamino]-1-sulfanylethyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(C(S)CNS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H21NO5S2/c1-13-3-9-16(10-4-13)26(21,22)19-11-17(25)14-5-7-15(8-6-14)24-12-18(20)23-2/h3-10,17,19,25H,11-12H2,1-2H3
InChIKeyKOPIUHWELRKDHI-UHFFFAOYSA-N
XLogP2.50
TPSA81.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-fluoro-4-[2-[(4-fluorophenyl)sulfonylamino]-1-sulfanylethyl]phenoxy]acetate
CID 57041859
methyl 2-[4-[2-[(4-fluorophenyl)sulfonylamino]-1-sulfanylethyl]phenyl]acetate
CID 56998733
methyl 2-[4-(3-hydroxypropylsulfamoyl)phenoxy]acetate
CID 126134738
methyl 2-[4-(4-methylphenyl)phenoxy]acetate
CID 2791912
N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 12032646
N-(4-methylphenyl)-2-[4-(2-methylpropylsulfamoyl)phenoxy]acetamide
CID 126212360
N-[2-methoxy-2-(4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 12032651
ethyl 4-[[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylamino]benzoate
CID 1308869
methyl 2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylamino]acetate
CID 8841355
(4-methylphenyl) 2-[(4-ethoxyphenyl)sulfonylamino]acetate
CID 110670646
N-[(1S)-1-(4-methoxyphenyl)ethyl]-2-[4-[(4-methylphenyl)sulfamoyl]phenoxy]acetamide
CID 28553030
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 8925423

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[(4-methylphenyl)sulfonylamino]-1-sulfanylethyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[2-[(4-methylphenyl)sulfonylamino]-1-sulfanylethyl]phenoxy]acetate (CID 57291912) is methyl 2-[4-[2-[(4-methylphenyl)sulfonylamino]-1-sulfanylethyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[2-[(4-methylphenyl)sulfonylamino]-1-sulfanylethyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[2-[(4-methylphenyl)sulfonylamino]-1-sulfanylethyl]phenoxy]acetate is COC(=O)COc1ccc(C(S)CNS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of methyl 2-[4-[2-[(4-methylphenyl)sulfonylamino]-1-sulfanylethyl]phenoxy]acetate?
The InChIKey is KOPIUHWELRKDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5S2/c1-13-3-9-16(10-4-13)26(21,22)19-11-17(25)14-5-7-15(8-6-14)24-12-18(20)23-2/h3-10,17,19,25H,11-12H2,1-2H3.
What are the key properties of methyl 2-[4-[2-[(4-methylphenyl)sulfonylamino]-1-sulfanylethyl]phenoxy]acetate?
methyl 2-[4-[2-[(4-methylphenyl)sulfonylamino]-1-sulfanylethyl]phenoxy]acetate has a molecular weight of 395.50 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[(4-methylphenyl)sulfonylamino]-1-sulfanylethyl]phenoxy]acetate is sourced from PubChem (CID 57291912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).