2-[3-(methanesulfonamido)butan-2-yl-methylsulfonylamino]ethyl 2-methylprop-2-enoate

C12H24N2O6S2 — CID 139970887

IUPAC2-[3-(methanesulfonamido)butan-2-yl-methylsulfonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCN(C(C)C(C)NS(C)(=O)=O)S(C)(=O)=O
InChIInChI=1S/C12H24N2O6S2/c1-9(2)12(15)20-8-7-14(22(6,18)19)11(4)10(3)13-21(5,16)17/h10-11,13H,1,7-8H2,2-6H3
InChIKeyXHWWXWYNKZIIAP-UHFFFAOYSA-N
MW356.47 g/mol
LogP-0.31
Rot. Bonds9

About 2-[3-(methanesulfonamido)butan-2-yl-methylsulfonylamino]ethyl 2-methylprop-2-enoate

2-[3-(methanesulfonamido)butan-2-yl-methylsulfonylamino]ethyl 2-methylprop-2-enoate (PubChem CID 139970887) has the molecular formula C12H24N2O6S2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 2-[3-(methanesulfonamido)butan-2-yl-methylsulfonylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[3-(methanesulfonamido)butan-2-yl-methylsulfonylamino]ethyl 2-methylprop-2-enoate
PubChem CID139970887
Molecular FormulaC12H24N2O6S2
Molecular Weight356.47 g/mol
Exact Mass356.11
IUPAC Name2-[3-(methanesulfonamido)butan-2-yl-methylsulfonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCN(C(C)C(C)NS(C)(=O)=O)S(C)(=O)=O
InChIInChI=1S/C12H24N2O6S2/c1-9(2)12(15)20-8-7-14(22(6,18)19)11(4)10(3)13-21(5,16)17/h10-11,13H,1,7-8H2,2-6H3
InChIKeyXHWWXWYNKZIIAP-UHFFFAOYSA-N
XLogP-0.31
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 5-0.31
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-[3-(methanesulfonamido)butan-2-yl-methylsulfonylamino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[3-(methanesulfonamido)butan-2-yl-methylsulfonylamino]ethyl 2-methylprop-2-enoate (CID 139970887) is 2-[3-(methanesulfonamido)butan-2-yl-methylsulfonylamino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[3-(methanesulfonamido)butan-2-yl-methylsulfonylamino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[3-(methanesulfonamido)butan-2-yl-methylsulfonylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCN(C(C)C(C)NS(C)(=O)=O)S(C)(=O)=O.
What is the InChIKey of 2-[3-(methanesulfonamido)butan-2-yl-methylsulfonylamino]ethyl 2-methylprop-2-enoate?
The InChIKey is XHWWXWYNKZIIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O6S2/c1-9(2)12(15)20-8-7-14(22(6,18)19)11(4)10(3)13-21(5,16)17/h10-11,13H,1,7-8H2,2-6H3.
What are the key properties of 2-[3-(methanesulfonamido)butan-2-yl-methylsulfonylamino]ethyl 2-methylprop-2-enoate?
2-[3-(methanesulfonamido)butan-2-yl-methylsulfonylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 356.47 g/mol, XLogP of -0.31, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methanesulfonamido)butan-2-yl-methylsulfonylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 139970887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).