methyl 2-[3-methoxypropyl(methyl)sulfamoyl]benzoate

C13H19NO5S — CID 103628065

IUPACmethyl 2-[3-methoxypropyl(methyl)sulfamoyl]benzoate
SMILESCOCCCN(C)S(=O)(=O)c1ccccc1C(=O)OC
InChIInChI=1S/C13H19NO5S/c1-14(9-6-10-18-2)20(16,17)12-8-5-4-7-11(12)13(15)19-3/h4-5,7-8H,6,9-10H2,1-3H3
InChIKeyQDVXPZFDJAFMRE-UHFFFAOYSA-N
MW301.36 g/mol
LogP1.13
Rot. Bonds7

About methyl 2-[3-methoxypropyl(methyl)sulfamoyl]benzoate

methyl 2-[3-methoxypropyl(methyl)sulfamoyl]benzoate (PubChem CID 103628065) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is methyl 2-[3-methoxypropyl(methyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-methoxypropyl(methyl)sulfamoyl]benzoate
PubChem CID103628065
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Namemethyl 2-[3-methoxypropyl(methyl)sulfamoyl]benzoate
SMILESCOCCCN(C)S(=O)(=O)c1ccccc1C(=O)OC
InChIInChI=1S/C13H19NO5S/c1-14(9-6-10-18-2)20(16,17)12-8-5-4-7-11(12)13(15)19-3/h4-5,7-8H,6,9-10H2,1-3H3
InChIKeyQDVXPZFDJAFMRE-UHFFFAOYSA-N
XLogP1.13
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-methoxypropyl(methyl)sulfamoyl]benzoic acid
CID 55140299
2-hydroxy-N-(3-methoxypropyl)-N-methylbenzenesulfonamide
CID 81246026
methyl 2-[2-methoxyethyl(propan-2-yl)sulfamoyl]benzoate
CID 102920579
N-(3-methoxypropyl)-N-methyl-2-(methylamino)benzenesulfonamide
CID 63009663
methyl 2-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]benzoate
CID 51169901
(2-methoxycarbonylphenyl)sulfonyl-methylcarbamic acid
CID 67904319
methyl 2-(5-methoxypentylsulfamoyl)benzoate
CID 103833559
2-(3-hydroxyprop-1-ynyl)-N-(3-methoxypropyl)-N-methylbenzenesulfonamide
CID 62986078
methyl 2-[methyl(pyridin-4-yl)sulfamoyl]benzoate
CID 106934687
methyl 2-[3-methoxypropylsulfonyl(methyl)amino]benzoate
CID 63288047
4-amino-2-[3-methoxypropyl(methyl)sulfamoyl]benzoic acid
CID 102931220
methyl 2-[2-methylpropyl(propan-2-yl)sulfamoyl]benzoate
CID 103833460

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-methoxypropyl(methyl)sulfamoyl]benzoate?
The IUPAC name of methyl 2-[3-methoxypropyl(methyl)sulfamoyl]benzoate (CID 103628065) is methyl 2-[3-methoxypropyl(methyl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 2-[3-methoxypropyl(methyl)sulfamoyl]benzoate?
The canonical SMILES for methyl 2-[3-methoxypropyl(methyl)sulfamoyl]benzoate is COCCCN(C)S(=O)(=O)c1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[3-methoxypropyl(methyl)sulfamoyl]benzoate?
The InChIKey is QDVXPZFDJAFMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-14(9-6-10-18-2)20(16,17)12-8-5-4-7-11(12)13(15)19-3/h4-5,7-8H,6,9-10H2,1-3H3.
What are the key properties of methyl 2-[3-methoxypropyl(methyl)sulfamoyl]benzoate?
methyl 2-[3-methoxypropyl(methyl)sulfamoyl]benzoate has a molecular weight of 301.36 g/mol, XLogP of 1.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-methoxypropyl(methyl)sulfamoyl]benzoate is sourced from PubChem (CID 103628065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).