2-[[2-[2-azidoethyl-[2-oxo-2-(2-sulfoethylamino)ethyl]amino]acetyl]amino]ethanesulfonic acid

C10H20N6O8S2 — CID 151464727

IUPAC2-[[2-[2-azidoethyl-[2-oxo-2-(2-sulfoethylamino)ethyl]amino]acetyl]amino]ethanesulfonic acid
SMILES[N-]=[N+]=NCCN(CC(=O)NCCS(=O)(=O)O)CC(=O)NCCS(=O)(=O)O
InChIInChI=1S/C10H20N6O8S2/c11-15-14-1-4-16(7-9(17)12-2-5-25(19,20)21)8-10(18)13-3-6-26(22,23)24/h1-8H2,(H,12,17)(H,13,18)(H,19,20,21)(H,22,23,24)
InChIKeyPJEXTFQNCUZPCO-UHFFFAOYSA-N
MW416.44 g/mol
LogP-2.39
Rot. Bonds13

About 2-[[2-[2-azidoethyl-[2-oxo-2-(2-sulfoethylamino)ethyl]amino]acetyl]amino]ethanesulfonic acid

2-[[2-[2-azidoethyl-[2-oxo-2-(2-sulfoethylamino)ethyl]amino]acetyl]amino]ethanesulfonic acid (PubChem CID 151464727) has the molecular formula C10H20N6O8S2 and a molecular weight of 416.44 g/mol. Its IUPAC name is 2-[[2-[2-azidoethyl-[2-oxo-2-(2-sulfoethylamino)ethyl]amino]acetyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[2-[2-azidoethyl-[2-oxo-2-(2-sulfoethylamino)ethyl]amino]acetyl]amino]ethanesulfonic acid
PubChem CID151464727
Molecular FormulaC10H20N6O8S2
Molecular Weight416.44 g/mol
Exact Mass416.08
IUPAC Name2-[[2-[2-azidoethyl-[2-oxo-2-(2-sulfoethylamino)ethyl]amino]acetyl]amino]ethanesulfonic acid
SMILES[N-]=[N+]=NCCN(CC(=O)NCCS(=O)(=O)O)CC(=O)NCCS(=O)(=O)O
InChIInChI=1S/C10H20N6O8S2/c11-15-14-1-4-16(7-9(17)12-2-5-25(19,20)21)8-10(18)13-3-6-26(22,23)24/h1-8H2,(H,12,17)(H,13,18)(H,19,20,21)(H,22,23,24)
InChIKeyPJEXTFQNCUZPCO-UHFFFAOYSA-N
XLogP-2.39
TPSA218.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 5-2.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[carboxymethyl-[2-oxo-2-(2-sulfoethylamino)ethyl]amino]ethyl-[2-(ethylamino)-2-oxoethyl]amino]acetic acid
CID 170689425
2-[(2-bromoacetyl)amino]ethanesulfonic acid
CID 19908000
18-azido-N-[2-[3-[[3-[2-(18-azidooctadecanoylamino)ethylamino]-3-oxopropyl]-[2-[bis[3-[2-(18-azidooctadecanoylamino)ethylamino]-3-oxopropyl]amino]ethyl]amino]propanoylamino]ethyl]octadecanamide
CID 175974190
2-(carboxyamino)ethanesulfonic acid
CID 22476560
N-(4-azidobutyl)pent-4-ynamide
CID 106386752
2-[bis(2-azidoethyl)amino]ethanol
CID 91611711
tetrasodium;6-[[2-[2-[bis[2-(5-carboxylatopentylamino)-2-oxoethyl]amino]ethyl-[2-(5-carboxylatopentylamino)-2-oxoethyl]amino]acetyl]amino]hexanoate
CID 169006504
N-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-bromoacetamide
CID 77078486
2-[[2-[(2-aminoacetyl)amino]acetyl]amino]ethanesulfonic acid
CID 59469730
2-(carbamothioylamino)ethanesulfonic acid
CID 18341768
N-(4-aminobutyl)-2-azidoacetamide
CID 137350213
2-(hexanoylamino)ethanesulfonic acid
CID 2245940

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-azidoethyl-[2-oxo-2-(2-sulfoethylamino)ethyl]amino]acetyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[2-[2-azidoethyl-[2-oxo-2-(2-sulfoethylamino)ethyl]amino]acetyl]amino]ethanesulfonic acid (CID 151464727) is 2-[[2-[2-azidoethyl-[2-oxo-2-(2-sulfoethylamino)ethyl]amino]acetyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[2-[2-azidoethyl-[2-oxo-2-(2-sulfoethylamino)ethyl]amino]acetyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[2-[2-azidoethyl-[2-oxo-2-(2-sulfoethylamino)ethyl]amino]acetyl]amino]ethanesulfonic acid is [N-]=[N+]=NCCN(CC(=O)NCCS(=O)(=O)O)CC(=O)NCCS(=O)(=O)O.
What is the InChIKey of 2-[[2-[2-azidoethyl-[2-oxo-2-(2-sulfoethylamino)ethyl]amino]acetyl]amino]ethanesulfonic acid?
The InChIKey is PJEXTFQNCUZPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N6O8S2/c11-15-14-1-4-16(7-9(17)12-2-5-25(19,20)21)8-10(18)13-3-6-26(22,23)24/h1-8H2,(H,12,17)(H,13,18)(H,19,20,21)(H,22,23,24).
What are the key properties of 2-[[2-[2-azidoethyl-[2-oxo-2-(2-sulfoethylamino)ethyl]amino]acetyl]amino]ethanesulfonic acid?
2-[[2-[2-azidoethyl-[2-oxo-2-(2-sulfoethylamino)ethyl]amino]acetyl]amino]ethanesulfonic acid has a molecular weight of 416.44 g/mol, XLogP of -2.39, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-azidoethyl-[2-oxo-2-(2-sulfoethylamino)ethyl]amino]acetyl]amino]ethanesulfonic acid is sourced from PubChem (CID 151464727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).