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

C13H27N3O4S — CID 139973123

IUPAC2-[2-[2-(methanesulfonamido)ethyl-methylamino]ethyl-methylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCN(C)CCN(C)CCNS(C)(=O)=O
InChIInChI=1S/C13H27N3O4S/c1-12(2)13(17)20-11-10-16(4)9-8-15(3)7-6-14-21(5,18)19/h14H,1,6-11H2,2-5H3
InChIKeyNWXBKSIYSBRSID-UHFFFAOYSA-N
MW321.44 g/mol
LogP-0.48
Rot. Bonds11

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

2-[2-[2-(methanesulfonamido)ethyl-methylamino]ethyl-methylamino]ethyl 2-methylprop-2-enoate (PubChem CID 139973123) has the molecular formula C13H27N3O4S and a molecular weight of 321.44 g/mol. Its IUPAC name is 2-[2-[2-(methanesulfonamido)ethyl-methylamino]ethyl-methylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[2-[2-(methanesulfonamido)ethyl-methylamino]ethyl-methylamino]ethyl 2-methylprop-2-enoate
PubChem CID139973123
Molecular FormulaC13H27N3O4S
Molecular Weight321.44 g/mol
Exact Mass321.17
IUPAC Name2-[2-[2-(methanesulfonamido)ethyl-methylamino]ethyl-methylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCN(C)CCN(C)CCNS(C)(=O)=O
InChIInChI=1S/C13H27N3O4S/c1-12(2)13(17)20-11-10-16(4)9-8-15(3)7-6-14-21(5,18)19/h14H,1,6-11H2,2-5H3
InChIKeyNWXBKSIYSBRSID-UHFFFAOYSA-N
XLogP-0.48
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(methanesulfonamido)ethyl-methylamino]ethyl-methylamino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[2-[2-(methanesulfonamido)ethyl-methylamino]ethyl-methylamino]ethyl 2-methylprop-2-enoate (CID 139973123) is 2-[2-[2-(methanesulfonamido)ethyl-methylamino]ethyl-methylamino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[2-[2-(methanesulfonamido)ethyl-methylamino]ethyl-methylamino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[2-[2-(methanesulfonamido)ethyl-methylamino]ethyl-methylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCN(C)CCN(C)CCNS(C)(=O)=O.
What is the InChIKey of 2-[2-[2-(methanesulfonamido)ethyl-methylamino]ethyl-methylamino]ethyl 2-methylprop-2-enoate?
The InChIKey is NWXBKSIYSBRSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O4S/c1-12(2)13(17)20-11-10-16(4)9-8-15(3)7-6-14-21(5,18)19/h14H,1,6-11H2,2-5H3.
What are the key properties of 2-[2-[2-(methanesulfonamido)ethyl-methylamino]ethyl-methylamino]ethyl 2-methylprop-2-enoate?
2-[2-[2-(methanesulfonamido)ethyl-methylamino]ethyl-methylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 321.44 g/mol, XLogP of -0.48, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(methanesulfonamido)ethyl-methylamino]ethyl-methylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 139973123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).