methyl 4-[2-(3-hydroxypropylsulfanyl)ethylsulfamoyl]benzoate

C13H19NO5S2 — CID 103834885

IUPACmethyl 4-[2-(3-hydroxypropylsulfanyl)ethylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCCSCCCO)cc1
InChIInChI=1S/C13H19NO5S2/c1-19-13(16)11-3-5-12(6-4-11)21(17,18)14-7-10-20-9-2-8-15/h3-6,14-15H,2,7-10H2,1H3
InChIKeyAXWKIQUFBCEJRE-UHFFFAOYSA-N
MW333.43 g/mol
LogP0.87
Rot. Bonds9

About methyl 4-[2-(3-hydroxypropylsulfanyl)ethylsulfamoyl]benzoate

methyl 4-[2-(3-hydroxypropylsulfanyl)ethylsulfamoyl]benzoate (PubChem CID 103834885) has the molecular formula C13H19NO5S2 and a molecular weight of 333.43 g/mol. Its IUPAC name is methyl 4-[2-(3-hydroxypropylsulfanyl)ethylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(3-hydroxypropylsulfanyl)ethylsulfamoyl]benzoate
PubChem CID103834885
Molecular FormulaC13H19NO5S2
Molecular Weight333.43 g/mol
Exact Mass333.07
IUPAC Namemethyl 4-[2-(3-hydroxypropylsulfanyl)ethylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCCSCCCO)cc1
InChIInChI=1S/C13H19NO5S2/c1-19-13(16)11-3-5-12(6-4-11)21(17,18)14-7-10-20-9-2-8-15/h3-6,14-15H,2,7-10H2,1H3
InChIKeyAXWKIQUFBCEJRE-UHFFFAOYSA-N
XLogP0.87
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-hydroxybutylsulfamoyl)benzoate
CID 106844012
N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methylsulfonylbenzenesulfonamide
CID 103834805
N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-propan-2-ylbenzenesulfonamide
CID 103834739
N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-propoxybenzenesulfonamide
CID 103834889
3-acetyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide
CID 103834850
N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-propanoylbenzenesulfonamide
CID 103834766
N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methyl-3-nitrobenzenesulfonamide
CID 103834788
methyl 4-(2-chloroprop-2-enylsulfamoyl)benzoate
CID 115638561
4-[(4-methoxycarbonylphenyl)sulfonylamino]-2-methylbutanoic acid
CID 80537799
3-chloro-4-cyano-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide
CID 103834864
methyl 4-[(2-ethoxy-2-oxoethyl)sulfamoyl]benzoate
CID 60817086
methyl 4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfamoyl]benzoate
CID 21348248

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3-hydroxypropylsulfanyl)ethylsulfamoyl]benzoate?
The IUPAC name of methyl 4-[2-(3-hydroxypropylsulfanyl)ethylsulfamoyl]benzoate (CID 103834885) is methyl 4-[2-(3-hydroxypropylsulfanyl)ethylsulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[2-(3-hydroxypropylsulfanyl)ethylsulfamoyl]benzoate?
The canonical SMILES for methyl 4-[2-(3-hydroxypropylsulfanyl)ethylsulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)NCCSCCCO)cc1.
What is the InChIKey of methyl 4-[2-(3-hydroxypropylsulfanyl)ethylsulfamoyl]benzoate?
The InChIKey is AXWKIQUFBCEJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S2/c1-19-13(16)11-3-5-12(6-4-11)21(17,18)14-7-10-20-9-2-8-15/h3-6,14-15H,2,7-10H2,1H3.
What are the key properties of methyl 4-[2-(3-hydroxypropylsulfanyl)ethylsulfamoyl]benzoate?
methyl 4-[2-(3-hydroxypropylsulfanyl)ethylsulfamoyl]benzoate has a molecular weight of 333.43 g/mol, XLogP of 0.87, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3-hydroxypropylsulfanyl)ethylsulfamoyl]benzoate is sourced from PubChem (CID 103834885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).