methyl 2-[4-(2-methylsulfanylpropylsulfamoyl)phenyl]acetate

C13H19NO4S2 — CID 115756345

IUPACmethyl 2-[4-(2-methylsulfanylpropylsulfamoyl)phenyl]acetate
SMILESCOC(=O)Cc1ccc(S(=O)(=O)NCC(C)SC)cc1
InChIInChI=1S/C13H19NO4S2/c1-10(19-3)9-14-20(16,17)12-6-4-11(5-7-12)8-13(15)18-2/h4-7,10,14H,8-9H2,1-3H3
InChIKeyZPEARNXKCNZXGB-UHFFFAOYSA-N
MW317.43 g/mol
LogP1.43
Rot. Bonds7

About methyl 2-[4-(2-methylsulfanylpropylsulfamoyl)phenyl]acetate

methyl 2-[4-(2-methylsulfanylpropylsulfamoyl)phenyl]acetate (PubChem CID 115756345) has the molecular formula C13H19NO4S2 and a molecular weight of 317.43 g/mol. Its IUPAC name is methyl 2-[4-(2-methylsulfanylpropylsulfamoyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(2-methylsulfanylpropylsulfamoyl)phenyl]acetate
PubChem CID115756345
Molecular FormulaC13H19NO4S2
Molecular Weight317.43 g/mol
Exact Mass317.08
IUPAC Namemethyl 2-[4-(2-methylsulfanylpropylsulfamoyl)phenyl]acetate
SMILESCOC(=O)Cc1ccc(S(=O)(=O)NCC(C)SC)cc1
InChIInChI=1S/C13H19NO4S2/c1-10(19-3)9-14-20(16,17)12-6-4-11(5-7-12)8-13(15)18-2/h4-7,10,14H,8-9H2,1-3H3
InChIKeyZPEARNXKCNZXGB-UHFFFAOYSA-N
XLogP1.43
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[4-[2-[(4-fluorophenyl)sulfonylamino]-1-sulfanylethyl]phenyl]acetate
CID 56998733
methyl 2-[4-(ethoxysulfamoyl)phenyl]acetate
CID 64973995
methyl 2-[4-(3,3-dimethylbutylsulfamoyl)phenyl]acetate
CID 115625364
2-[4-(2,3-dimethylbutylsulfamoyl)phenyl]acetic acid
CID 64568245
3-(aminomethyl)-4-methoxy-N-(2-methylsulfanylpropyl)benzenesulfonamide
CID 106077662
4-amino-3-methoxy-N-(2-methylsulfanylpropyl)benzenesulfonamide
CID 113466249
methyl 2-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethylsulfanyl]phenyl]acetate
CID 10340660
methyl 2-[4-(2-cyclobutylethylsulfamoyl)phenyl]acetate
CID 115690444
2-[4-[(3-methoxy-3-oxopropyl)sulfamoyl]phenyl]acetic acid
CID 43665896
methyl 2-[4-[(1-methoxy-2-methylpropan-2-yl)sulfamoyl]phenyl]acetate
CID 115625371
2-[4-(2-methylbutylsulfamoyl)phenyl]acetic acid
CID 62694334
methyl 2-[4-(1,2-oxazol-3-ylmethylsulfamoyl)phenyl]acetate
CID 79481288

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-methylsulfanylpropylsulfamoyl)phenyl]acetate?
The IUPAC name of methyl 2-[4-(2-methylsulfanylpropylsulfamoyl)phenyl]acetate (CID 115756345) is methyl 2-[4-(2-methylsulfanylpropylsulfamoyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[4-(2-methylsulfanylpropylsulfamoyl)phenyl]acetate?
The canonical SMILES for methyl 2-[4-(2-methylsulfanylpropylsulfamoyl)phenyl]acetate is COC(=O)Cc1ccc(S(=O)(=O)NCC(C)SC)cc1.
What is the InChIKey of methyl 2-[4-(2-methylsulfanylpropylsulfamoyl)phenyl]acetate?
The InChIKey is ZPEARNXKCNZXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S2/c1-10(19-3)9-14-20(16,17)12-6-4-11(5-7-12)8-13(15)18-2/h4-7,10,14H,8-9H2,1-3H3.
What are the key properties of methyl 2-[4-(2-methylsulfanylpropylsulfamoyl)phenyl]acetate?
methyl 2-[4-(2-methylsulfanylpropylsulfamoyl)phenyl]acetate has a molecular weight of 317.43 g/mol, XLogP of 1.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-methylsulfanylpropylsulfamoyl)phenyl]acetate is sourced from PubChem (CID 115756345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).