2-[2-[2-[2-(methanesulfonamido)ethylamino]ethylamino]ethylamino]ethyl 2-methylprop-2-enoate

C13H28N4O4S — CID 139973078

IUPAC2-[2-[2-[2-(methanesulfonamido)ethylamino]ethylamino]ethylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNCCNCCNCCNS(C)(=O)=O
InChIInChI=1S/C13H28N4O4S/c1-12(2)13(18)21-11-10-16-7-6-14-4-5-15-8-9-17-22(3,19)20/h14-17H,1,4-11H2,2-3H3
InChIKeySMQCFAJQWSICQP-UHFFFAOYSA-N
MW336.46 g/mol
LogP-1.58
Rot. Bonds14

About 2-[2-[2-[2-(methanesulfonamido)ethylamino]ethylamino]ethylamino]ethyl 2-methylprop-2-enoate

2-[2-[2-[2-(methanesulfonamido)ethylamino]ethylamino]ethylamino]ethyl 2-methylprop-2-enoate (PubChem CID 139973078) has the molecular formula C13H28N4O4S and a molecular weight of 336.46 g/mol. Its IUPAC name is 2-[2-[2-[2-(methanesulfonamido)ethylamino]ethylamino]ethylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[2-[2-[2-(methanesulfonamido)ethylamino]ethylamino]ethylamino]ethyl 2-methylprop-2-enoate
PubChem CID139973078
Molecular FormulaC13H28N4O4S
Molecular Weight336.46 g/mol
Exact Mass336.18
IUPAC Name2-[2-[2-[2-(methanesulfonamido)ethylamino]ethylamino]ethylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNCCNCCNCCNS(C)(=O)=O
InChIInChI=1S/C13H28N4O4S/c1-12(2)13(18)21-11-10-16-7-6-14-4-5-15-8-9-17-22(3,19)20/h14-17H,1,4-11H2,2-3H3
InChIKeySMQCFAJQWSICQP-UHFFFAOYSA-N
XLogP-1.58
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 5-1.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-(methanesulfonamido)ethylamino]ethylamino]ethylamino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[2-[2-[2-(methanesulfonamido)ethylamino]ethylamino]ethylamino]ethyl 2-methylprop-2-enoate (CID 139973078) is 2-[2-[2-[2-(methanesulfonamido)ethylamino]ethylamino]ethylamino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[2-[2-[2-(methanesulfonamido)ethylamino]ethylamino]ethylamino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[2-[2-[2-(methanesulfonamido)ethylamino]ethylamino]ethylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNCCNCCNCCNS(C)(=O)=O.
What is the InChIKey of 2-[2-[2-[2-(methanesulfonamido)ethylamino]ethylamino]ethylamino]ethyl 2-methylprop-2-enoate?
The InChIKey is SMQCFAJQWSICQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4O4S/c1-12(2)13(18)21-11-10-16-7-6-14-4-5-15-8-9-17-22(3,19)20/h14-17H,1,4-11H2,2-3H3.
What are the key properties of 2-[2-[2-[2-(methanesulfonamido)ethylamino]ethylamino]ethylamino]ethyl 2-methylprop-2-enoate?
2-[2-[2-[2-(methanesulfonamido)ethylamino]ethylamino]ethylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 336.46 g/mol, XLogP of -1.58, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-(methanesulfonamido)ethylamino]ethylamino]ethylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 139973078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).