N-[2-[(2-oxooxolan-3-yl)amino]ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide

C10H18F3N3O8S3 — CID 138622814

IUPACN-[2-[(2-oxooxolan-3-yl)amino]ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide
SMILESO=C1OCCC1NCCNS(=O)(=O)CCCS(=O)(=O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H18F3N3O8S3/c11-10(12,13)27(22,23)16-26(20,21)7-1-6-25(18,19)15-4-3-14-8-2-5-24-9(8)17/h8,14-16H,1-7H2
InChIKeyKOOHRDGZRZNVJN-UHFFFAOYSA-N
MW461.46 g/mol
LogP-2.03
Rot. Bonds11

About N-[2-[(2-oxooxolan-3-yl)amino]ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide

N-[2-[(2-oxooxolan-3-yl)amino]ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide (PubChem CID 138622814) has the molecular formula C10H18F3N3O8S3 and a molecular weight of 461.46 g/mol. Its IUPAC name is N-[2-[(2-oxooxolan-3-yl)amino]ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide.

Molecular Properties

Compound NameN-[2-[(2-oxooxolan-3-yl)amino]ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide
PubChem CID138622814
Molecular FormulaC10H18F3N3O8S3
Molecular Weight461.46 g/mol
Exact Mass461.02
IUPAC NameN-[2-[(2-oxooxolan-3-yl)amino]ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide
SMILESO=C1OCCC1NCCNS(=O)(=O)CCCS(=O)(=O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H18F3N3O8S3/c11-10(12,13)27(22,23)16-26(20,21)7-1-6-25(18,19)15-4-3-14-8-2-5-24-9(8)17/h8,14-16H,1-7H2
InChIKeyKOOHRDGZRZNVJN-UHFFFAOYSA-N
XLogP-2.03
TPSA164.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.46
LogP ≤ 5-2.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[2-[(2-oxooxolan-3-yl)amino]ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3-difluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonyl-N-(trifluoromethylsulfanyl)propane-1-sulfonamide
CID 88870089
1,1,2,2,3,3-hexafluoro-N-methylsulfonyl-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropane-1-sulfonamide
CID 88916749
3-[2-[3-(Trifluoromethylsulfanylamino)sulfanylpropylsulfanylamino]ethylamino]oxolan-2-one
CID 123501865
1,1,2,2,3,3-hexafluoro-N-[2-[(2-oxooxolan-3-yl)amino]ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide
CID 123931145
3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
CID 129309045
1,1-difluoro-N-[2-[(2-oxooxolan-3-yl)amino]ethyl]-N'-(trifluoromethylsulfonyl)methanedisulfonamide
CID 148206345
1,1,2,2,3,3-Hexafluoro-3-[2-[(2-oxooxolan-3-yl)-propylamino]ethylsulfamoyl]propane-1-sulfonic acid
CID 155237467
1,1-difluoro-N-[2-[(2-oxooxolan-3-yl)amino]ethyl]methanesulfonamide
CID 155359955
3-[2-[[Difluoro-[oxido(trifluoromethylsulfonyl)azaniumyl]sulfonylmethyl]sulfonylamino]ethylamino]-2-oxooxolane
CID 163427846
3-[2-[3-[Oxido(trifluoromethylsulfonyl)azaniumyl]sulfonylpropylsulfonylamino]ethylamino]-2-oxooxolane
CID 163824344
1,1,2,2,3,3-hexafluoro-N-[2-[(2-oxooxolan-3-yl)amino]ethyl]-3-[2-(trifluoromethylsulfonyl)ethylsulfonyl]propane-1-sulfonamide
CID 166970116
[1,1,2,2,3,3-Hexafluoro-3-[2-[(2-oxooxolan-3-yl)amino]ethylsulfamoyl]propyl]sulfonylsulfamic acid
CID 169614170

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-oxooxolan-3-yl)amino]ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide?
The IUPAC name of N-[2-[(2-oxooxolan-3-yl)amino]ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide (CID 138622814) is N-[2-[(2-oxooxolan-3-yl)amino]ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide.
What is the SMILES notation for N-[2-[(2-oxooxolan-3-yl)amino]ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide?
The canonical SMILES for N-[2-[(2-oxooxolan-3-yl)amino]ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide is O=C1OCCC1NCCNS(=O)(=O)CCCS(=O)(=O)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[2-[(2-oxooxolan-3-yl)amino]ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide?
The InChIKey is KOOHRDGZRZNVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3N3O8S3/c11-10(12,13)27(22,23)16-26(20,21)7-1-6-25(18,19)15-4-3-14-8-2-5-24-9(8)17/h8,14-16H,1-7H2.
What are the key properties of N-[2-[(2-oxooxolan-3-yl)amino]ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide?
N-[2-[(2-oxooxolan-3-yl)amino]ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide has a molecular weight of 461.46 g/mol, XLogP of -2.03, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-oxooxolan-3-yl)amino]ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide is sourced from PubChem (CID 138622814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).