methyl 2-[3-methoxypropylsulfonyl(methyl)amino]benzoate

C13H19NO5S — CID 63288047

IUPACmethyl 2-[3-methoxypropylsulfonyl(methyl)amino]benzoate
SMILESCOCCCS(=O)(=O)N(C)c1ccccc1C(=O)OC
InChIInChI=1S/C13H19NO5S/c1-14(20(16,17)10-6-9-18-2)12-8-5-4-7-11(12)13(15)19-3/h4-5,7-8H,6,9-10H2,1-3H3
InChIKeyWUMQNZOOBSHZFI-UHFFFAOYSA-N
MW301.36 g/mol
LogP1.28
Rot. Bonds7

About methyl 2-[3-methoxypropylsulfonyl(methyl)amino]benzoate

methyl 2-[3-methoxypropylsulfonyl(methyl)amino]benzoate (PubChem CID 63288047) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is methyl 2-[3-methoxypropylsulfonyl(methyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-methoxypropylsulfonyl(methyl)amino]benzoate
PubChem CID63288047
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Namemethyl 2-[3-methoxypropylsulfonyl(methyl)amino]benzoate
SMILESCOCCCS(=O)(=O)N(C)c1ccccc1C(=O)OC
InChIInChI=1S/C13H19NO5S/c1-14(20(16,17)10-6-9-18-2)12-8-5-4-7-11(12)13(15)19-3/h4-5,7-8H,6,9-10H2,1-3H3
InChIKeyWUMQNZOOBSHZFI-UHFFFAOYSA-N
XLogP1.28
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 ≤ 51.28
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

methyl 2-[methyl(2-methylsulfonylethyl)amino]benzoate
CID 62027116
methyl 2-[3-methoxypropyl(methyl)sulfamoyl]benzoate
CID 103628065
methyl 2-[cyclohexylsulfonyl(methyl)amino]benzoate
CID 61060789
2-[2-[3-methoxypropylsulfonyl(methyl)amino]ethyl]benzoic acid
CID 104547120
methyl 2-[methyl(2-oxopropyl)amino]benzoate
CID 117029506
methyl 2-[(2,5-dimethylphenyl)sulfonyl-methylamino]benzoate
CID 78830595
2-[2-methoxypropylsulfonyl(methyl)amino]benzoic acid
CID 131962540
methyl 2-[propan-2-yl(trifluoromethyl)amino]benzoate
CID 71648199
3-(2-methoxycarbonyl-N-methylanilino)-2,2-dimethylpropanoic acid
CID 79619521
methyl 2-(5-methoxypentylsulfamoyl)benzoate
CID 103833559
methyl 2-[(4-bromo-3-methylphenyl)sulfonyl-methylamino]benzoate
CID 78830692
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-methoxypropylsulfonyl(methyl)amino]benzoate?
The IUPAC name of methyl 2-[3-methoxypropylsulfonyl(methyl)amino]benzoate (CID 63288047) is methyl 2-[3-methoxypropylsulfonyl(methyl)amino]benzoate.
What is the SMILES notation for methyl 2-[3-methoxypropylsulfonyl(methyl)amino]benzoate?
The canonical SMILES for methyl 2-[3-methoxypropylsulfonyl(methyl)amino]benzoate is COCCCS(=O)(=O)N(C)c1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[3-methoxypropylsulfonyl(methyl)amino]benzoate?
The InChIKey is WUMQNZOOBSHZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-14(20(16,17)10-6-9-18-2)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-methoxypropylsulfonyl(methyl)amino]benzoate?
methyl 2-[3-methoxypropylsulfonyl(methyl)amino]benzoate has a molecular weight of 301.36 g/mol, XLogP of 1.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-methoxypropylsulfonyl(methyl)amino]benzoate is sourced from PubChem (CID 63288047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).