methyl 2-[4-[2-(methanesulfonamido)-1-sulfanylethyl]phenyl]acetate

C12H17NO4S2 — CID 57179962

IUPACmethyl 2-[4-[2-(methanesulfonamido)-1-sulfanylethyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(C(S)CNS(C)(=O)=O)cc1
InChIInChI=1S/C12H17NO4S2/c1-17-12(14)7-9-3-5-10(6-4-9)11(18)8-13-19(2,15)16/h3-6,11,13,18H,7-8H2,1-2H3
InChIKeyGRACMGNSEHJBBQ-UHFFFAOYSA-N
MW303.41 g/mol
LogP0.92
Rot. Bonds6

About methyl 2-[4-[2-(methanesulfonamido)-1-sulfanylethyl]phenyl]acetate

methyl 2-[4-[2-(methanesulfonamido)-1-sulfanylethyl]phenyl]acetate (PubChem CID 57179962) has the molecular formula C12H17NO4S2 and a molecular weight of 303.41 g/mol. Its IUPAC name is methyl 2-[4-[2-(methanesulfonamido)-1-sulfanylethyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-(methanesulfonamido)-1-sulfanylethyl]phenyl]acetate
PubChem CID57179962
Molecular FormulaC12H17NO4S2
Molecular Weight303.41 g/mol
Exact Mass303.06
IUPAC Namemethyl 2-[4-[2-(methanesulfonamido)-1-sulfanylethyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(C(S)CNS(C)(=O)=O)cc1
InChIInChI=1S/C12H17NO4S2/c1-17-12(14)7-9-3-5-10(6-4-9)11(18)8-13-19(2,15)16/h3-6,11,13,18H,7-8H2,1-2H3
InChIKeyGRACMGNSEHJBBQ-UHFFFAOYSA-N
XLogP0.92
TPSA72.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-[2-[(4-fluorophenyl)sulfonylamino]-1-sulfanylethyl]phenyl]acetate
CID 56998733
methyl 2-[4-[chloro(phenyl)methyl]phenyl]acetate
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methyl 2-[4-(2-methylpropyl)phenyl]acetate
CID 10987436
methyl 2-[4-[2-[(4-methylphenyl)sulfonylamino]-1-sulfanylethyl]phenoxy]acetate
CID 57291912
methyl 2-[4-(2-methylsulfanylpropylsulfamoyl)phenyl]acetate
CID 115756345
methyl 2-[4-[benzenesulfonamido(phenyl)methyl]phenyl]acetate
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methyl 2-[4-[(1S)-1-propoxyethyl]phenyl]acetate
CID 124500474
methyl 2-[4-(ethoxysulfamoyl)phenyl]acetate
CID 64973995
methyl 2-[4-(methylaminomethyl)phenyl]acetate
CID 23594251
sodium 4-(2-methoxy-2-oxoethyl)phenolate
CID 70152543
methyl 2-(4-aminophenyl)acetate;hydrochloride
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CID 170179380

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-(methanesulfonamido)-1-sulfanylethyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[2-(methanesulfonamido)-1-sulfanylethyl]phenyl]acetate (CID 57179962) is methyl 2-[4-[2-(methanesulfonamido)-1-sulfanylethyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[2-(methanesulfonamido)-1-sulfanylethyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[2-(methanesulfonamido)-1-sulfanylethyl]phenyl]acetate is COC(=O)Cc1ccc(C(S)CNS(C)(=O)=O)cc1.
What is the InChIKey of methyl 2-[4-[2-(methanesulfonamido)-1-sulfanylethyl]phenyl]acetate?
The InChIKey is GRACMGNSEHJBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S2/c1-17-12(14)7-9-3-5-10(6-4-9)11(18)8-13-19(2,15)16/h3-6,11,13,18H,7-8H2,1-2H3.
What are the key properties of methyl 2-[4-[2-(methanesulfonamido)-1-sulfanylethyl]phenyl]acetate?
methyl 2-[4-[2-(methanesulfonamido)-1-sulfanylethyl]phenyl]acetate has a molecular weight of 303.41 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-(methanesulfonamido)-1-sulfanylethyl]phenyl]acetate is sourced from PubChem (CID 57179962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).