2-[2-[[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethylamino]acetic acid

C13H20N4O5S — CID 10980851

IUPAC2-[2-[[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethylamino]acetic acid
SMILESNS(=O)(=O)c1ccc(CNC(=O)CNCCNCC(=O)O)cc1
InChIInChI=1S/C13H20N4O5S/c14-23(21,22)11-3-1-10(2-4-11)7-17-12(18)8-15-5-6-16-9-13(19)20/h1-4,15-16H,5-9H2,(H,17,18)(H,19,20)(H2,14,21,22)
InChIKeyLODWKXFWEGBHFQ-UHFFFAOYSA-N
MW344.39 g/mol
LogP-1.79
Rot. Bonds10

About 2-[2-[[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethylamino]acetic acid

2-[2-[[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethylamino]acetic acid (PubChem CID 10980851) has the molecular formula C13H20N4O5S and a molecular weight of 344.39 g/mol. Its IUPAC name is 2-[2-[[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethylamino]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethylamino]acetic acid
PubChem CID10980851
Molecular FormulaC13H20N4O5S
Molecular Weight344.39 g/mol
Exact Mass344.12
IUPAC Name2-[2-[[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethylamino]acetic acid
SMILESNS(=O)(=O)c1ccc(CNC(=O)CNCCNCC(=O)O)cc1
InChIInChI=1S/C13H20N4O5S/c14-23(21,22)11-3-1-10(2-4-11)7-17-12(18)8-15-5-6-16-9-13(19)20/h1-4,15-16H,5-9H2,(H,17,18)(H,19,20)(H2,14,21,22)
InChIKeyLODWKXFWEGBHFQ-UHFFFAOYSA-N
XLogP-1.79
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 5-1.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethylamino]acetic acid?
The IUPAC name of 2-[2-[[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethylamino]acetic acid (CID 10980851) is 2-[2-[[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethylamino]acetic acid.
What is the SMILES notation for 2-[2-[[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethylamino]acetic acid?
The canonical SMILES for 2-[2-[[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethylamino]acetic acid is NS(=O)(=O)c1ccc(CNC(=O)CNCCNCC(=O)O)cc1.
What is the InChIKey of 2-[2-[[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethylamino]acetic acid?
The InChIKey is LODWKXFWEGBHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O5S/c14-23(21,22)11-3-1-10(2-4-11)7-17-12(18)8-15-5-6-16-9-13(19)20/h1-4,15-16H,5-9H2,(H,17,18)(H,19,20)(H2,14,21,22).
What are the key properties of 2-[2-[[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethylamino]acetic acid?
2-[2-[[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethylamino]acetic acid has a molecular weight of 344.39 g/mol, XLogP of -1.79, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethylamino]acetic acid is sourced from PubChem (CID 10980851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).