methyl 2-[[2-(ethylsulfamoyl)ethylamino]methyl]benzoate

C13H20N2O4S — CID 103922739

IUPACmethyl 2-[[2-(ethylsulfamoyl)ethylamino]methyl]benzoate
SMILESCCNS(=O)(=O)CCNCc1ccccc1C(=O)OC
InChIInChI=1S/C13H20N2O4S/c1-3-15-20(17,18)9-8-14-10-11-6-4-5-7-12(11)13(16)19-2/h4-7,14-15H,3,8-10H2,1-2H3
InChIKeyKPFUYJTWGWWZKD-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.50
Rot. Bonds8

About methyl 2-[[2-(ethylsulfamoyl)ethylamino]methyl]benzoate

methyl 2-[[2-(ethylsulfamoyl)ethylamino]methyl]benzoate (PubChem CID 103922739) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is methyl 2-[[2-(ethylsulfamoyl)ethylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(ethylsulfamoyl)ethylamino]methyl]benzoate
PubChem CID103922739
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Namemethyl 2-[[2-(ethylsulfamoyl)ethylamino]methyl]benzoate
SMILESCCNS(=O)(=O)CCNCc1ccccc1C(=O)OC
InChIInChI=1S/C13H20N2O4S/c1-3-15-20(17,18)9-8-14-10-11-6-4-5-7-12(11)13(16)19-2/h4-7,14-15H,3,8-10H2,1-2H3
InChIKeyKPFUYJTWGWWZKD-UHFFFAOYSA-N
XLogP0.50
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.50
H-Bond Donors ≤ 52
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-[(2-aminoethylamino)methyl]benzoate
CID 60889481
methyl 2-[(2-methylsulfanylethylamino)methyl]benzoate
CID 63981770
methyl 2-[[[3-(diethylamino)-3-oxopropyl]amino]methyl]benzoate
CID 60925943
2-[(2-cyclopropylphenyl)methylamino]-N-ethylethanesulfonamide
CID 103739342
methyl 2-[(2-methylbutylamino)methyl]benzoate
CID 62693703
methyl 2-[(5-methylsulfanylpentylamino)methyl]benzoate
CID 104928219
methyl 5-[[2-(ethylsulfamoyl)ethylamino]methyl]furan-3-carboxylate
CID 104586193
methane;methyl 2-propylbenzoate
CID 167647144
methyl 2-[(2,2-diethoxyethylamino)methyl]benzoate
CID 79547520
N-[2-(ethylsulfamoyl)ethyl]-2-[2-(methylamino)ethyl]benzamide
CID 106337113
methyl 2-[2-(ethylamino)ethylsulfamoyl]benzoate
CID 62662795
methyl 2-[[(4-bromophenyl)methylamino]methyl]benzoate
CID 60781352

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(ethylsulfamoyl)ethylamino]methyl]benzoate?
The IUPAC name of methyl 2-[[2-(ethylsulfamoyl)ethylamino]methyl]benzoate (CID 103922739) is methyl 2-[[2-(ethylsulfamoyl)ethylamino]methyl]benzoate.
What is the SMILES notation for methyl 2-[[2-(ethylsulfamoyl)ethylamino]methyl]benzoate?
The canonical SMILES for methyl 2-[[2-(ethylsulfamoyl)ethylamino]methyl]benzoate is CCNS(=O)(=O)CCNCc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[[2-(ethylsulfamoyl)ethylamino]methyl]benzoate?
The InChIKey is KPFUYJTWGWWZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-3-15-20(17,18)9-8-14-10-11-6-4-5-7-12(11)13(16)19-2/h4-7,14-15H,3,8-10H2,1-2H3.
What are the key properties of methyl 2-[[2-(ethylsulfamoyl)ethylamino]methyl]benzoate?
methyl 2-[[2-(ethylsulfamoyl)ethylamino]methyl]benzoate has a molecular weight of 300.38 g/mol, XLogP of 0.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(ethylsulfamoyl)ethylamino]methyl]benzoate is sourced from PubChem (CID 103922739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).