methyl (E)-3-[3-(methanesulfonamido)propylamino]prop-2-enoate

C8H16N2O4S — CID 106340188

IUPACmethyl (E)-3-[3-(methanesulfonamido)propylamino]prop-2-enoate
SMILESCOC(=O)/C=C/NCCCNS(C)(=O)=O
InChIInChI=1S/C8H16N2O4S/c1-14-8(11)4-7-9-5-3-6-10-15(2,12)13/h4,7,9-10H,3,5-6H2,1-2H3/b7-4+
InChIKeyUDOZUEDCQPMJOX-QPJJXVBHSA-N
MW236.29 g/mol
LogP-0.80
Rot. Bonds7

About methyl (E)-3-[3-(methanesulfonamido)propylamino]prop-2-enoate

methyl (E)-3-[3-(methanesulfonamido)propylamino]prop-2-enoate (PubChem CID 106340188) has the molecular formula C8H16N2O4S and a molecular weight of 236.29 g/mol. Its IUPAC name is methyl (E)-3-[3-(methanesulfonamido)propylamino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-(methanesulfonamido)propylamino]prop-2-enoate
PubChem CID106340188
Molecular FormulaC8H16N2O4S
Molecular Weight236.29 g/mol
Exact Mass236.08
IUPAC Namemethyl (E)-3-[3-(methanesulfonamido)propylamino]prop-2-enoate
SMILESCOC(=O)/C=C/NCCCNS(C)(=O)=O
InChIInChI=1S/C8H16N2O4S/c1-14-8(11)4-7-9-5-3-6-10-15(2,12)13/h4,7,9-10H,3,5-6H2,1-2H3/b7-4+
InChIKeyUDOZUEDCQPMJOX-QPJJXVBHSA-N
XLogP-0.80
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 methyl (E)-3-[3-(methanesulfonamido)propylamino]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-(methanesulfonamido)propylamino]prop-2-enoate (CID 106340188) is methyl (E)-3-[3-(methanesulfonamido)propylamino]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-(methanesulfonamido)propylamino]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-(methanesulfonamido)propylamino]prop-2-enoate is COC(=O)/C=C/NCCCNS(C)(=O)=O.
What is the InChIKey of methyl (E)-3-[3-(methanesulfonamido)propylamino]prop-2-enoate?
The InChIKey is UDOZUEDCQPMJOX-QPJJXVBHSA-N. The full InChI is InChI=1S/C8H16N2O4S/c1-14-8(11)4-7-9-5-3-6-10-15(2,12)13/h4,7,9-10H,3,5-6H2,1-2H3/b7-4+.
What are the key properties of methyl (E)-3-[3-(methanesulfonamido)propylamino]prop-2-enoate?
methyl (E)-3-[3-(methanesulfonamido)propylamino]prop-2-enoate has a molecular weight of 236.29 g/mol, XLogP of -0.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-(methanesulfonamido)propylamino]prop-2-enoate is sourced from PubChem (CID 106340188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).