methyl 4-[(2-sulfamoylethylamino)methyl]benzoate

C11H16N2O4S — CID 43551871

IUPACmethyl 4-[(2-sulfamoylethylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNCCS(N)(=O)=O)cc1
InChIInChI=1S/C11H16N2O4S/c1-17-11(14)10-4-2-9(3-5-10)8-13-6-7-18(12,15)16/h2-5,13H,6-8H2,1H3,(H2,12,15,16)
InChIKeyCIMKCNFLESAZCP-UHFFFAOYSA-N
MW272.33 g/mol
LogP-0.15
Rot. Bonds6

About methyl 4-[(2-sulfamoylethylamino)methyl]benzoate

methyl 4-[(2-sulfamoylethylamino)methyl]benzoate (PubChem CID 43551871) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is methyl 4-[(2-sulfamoylethylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-sulfamoylethylamino)methyl]benzoate
PubChem CID43551871
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Namemethyl 4-[(2-sulfamoylethylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNCCS(N)(=O)=O)cc1
InChIInChI=1S/C11H16N2O4S/c1-17-11(14)10-4-2-9(3-5-10)8-13-6-7-18(12,15)16/h2-5,13H,6-8H2,1H3,(H2,12,15,16)
InChIKeyCIMKCNFLESAZCP-UHFFFAOYSA-N
XLogP-0.15
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 5-0.15
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 4-[(2-ethylsulfonylethylamino)methyl]benzoate
CID 113245478
methyl 4-[[(4-bromophenyl)methylamino]methyl]benzoate
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methyl 5-[(2-sulfamoylethylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415869
methyl 4-[[2-(2-hydroxyphenyl)ethylamino]methyl]benzoate
CID 11233903
methyl 4-[[(3-ethoxy-3-oxopropyl)amino]methyl]benzoate
CID 60649490
methyl 5-[(2-sulfamoylethylamino)methyl]furan-3-carboxylate
CID 104608224
4-[(4-methoxycarbonylphenyl)methylamino]butanoic acid
CID 60782858
methyl 4-[(2-cyanoethylamino)methyl]benzoate
CID 28728386
methyl 4-[(2-pyridin-4-ylethylamino)methyl]benzoate
CID 60649467
ethane;methyl 4-[(benzylamino)methyl]benzoate
CID 144842755
methyl 4-[[2-(dimethylcarbamoylamino)ethylamino]methyl]benzoate
CID 83109550
6-[(4-methoxycarbonylphenyl)methylamino]hexanoic acid
CID 82364295

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-sulfamoylethylamino)methyl]benzoate?
The IUPAC name of methyl 4-[(2-sulfamoylethylamino)methyl]benzoate (CID 43551871) is methyl 4-[(2-sulfamoylethylamino)methyl]benzoate.
What is the SMILES notation for methyl 4-[(2-sulfamoylethylamino)methyl]benzoate?
The canonical SMILES for methyl 4-[(2-sulfamoylethylamino)methyl]benzoate is COC(=O)c1ccc(CNCCS(N)(=O)=O)cc1.
What is the InChIKey of methyl 4-[(2-sulfamoylethylamino)methyl]benzoate?
The InChIKey is CIMKCNFLESAZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-17-11(14)10-4-2-9(3-5-10)8-13-6-7-18(12,15)16/h2-5,13H,6-8H2,1H3,(H2,12,15,16).
What are the key properties of methyl 4-[(2-sulfamoylethylamino)methyl]benzoate?
methyl 4-[(2-sulfamoylethylamino)methyl]benzoate has a molecular weight of 272.33 g/mol, XLogP of -0.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-sulfamoylethylamino)methyl]benzoate is sourced from PubChem (CID 43551871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).