methyl 4-[2-(methanesulfonamido)ethylamino]-2-methylbut-2-enoate

C9H18N2O4S — CID 103239032

IUPACmethyl 4-[2-(methanesulfonamido)ethylamino]-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCNCCNS(C)(=O)=O
InChIInChI=1S/C9H18N2O4S/c1-8(9(12)15-2)4-5-10-6-7-11-16(3,13)14/h4,10-11H,5-7H2,1-3H3
InChIKeyOAGXKFDHMZWQNF-UHFFFAOYSA-N
MW250.32 g/mol
LogP-0.76
Rot. Bonds7

About methyl 4-[2-(methanesulfonamido)ethylamino]-2-methylbut-2-enoate

methyl 4-[2-(methanesulfonamido)ethylamino]-2-methylbut-2-enoate (PubChem CID 103239032) has the molecular formula C9H18N2O4S and a molecular weight of 250.32 g/mol. Its IUPAC name is methyl 4-[2-(methanesulfonamido)ethylamino]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[2-(methanesulfonamido)ethylamino]-2-methylbut-2-enoate
PubChem CID103239032
Molecular FormulaC9H18N2O4S
Molecular Weight250.32 g/mol
Exact Mass250.10
IUPAC Namemethyl 4-[2-(methanesulfonamido)ethylamino]-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCNCCNS(C)(=O)=O
InChIInChI=1S/C9H18N2O4S/c1-8(9(12)15-2)4-5-10-6-7-11-16(3,13)14/h4,10-11H,5-7H2,1-3H3
InChIKeyOAGXKFDHMZWQNF-UHFFFAOYSA-N
XLogP-0.76
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 5-0.76
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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Related Compounds

2-[2-(Methanesulfonamido)ethylamino]ethyl 2-methylprop-2-enoate
CID 139973076
2-[2-[Methyl(methylsulfonyl)amino]ethylamino]ethyl 2-methylprop-2-enoate
CID 139973089
2-[2-[2-(Methanesulfonamido)ethylamino]ethylamino]ethyl 2-methylprop-2-enoate
CID 139973135
2-[2-[2-[Methyl(methylsulfonyl)amino]ethylamino]ethylamino]ethyl 2-methylprop-2-enoate
CID 139973145
Methyl 2-methyl-4-(4-methylsulfonylpiperazin-1-yl)but-2-enoate
CID 77074250
ethyl (E)-4-[3-[ethyl(methylsulfonyl)amino]propylamino]but-2-enoate
CID 80547251
ethyl (E)-4-[[2-(methanesulfonamido)-2-methylpropyl]amino]but-2-enoate
CID 80547425
ethyl (E)-4-[2-(methanesulfonamido)ethylamino]but-2-enoate
CID 80548081
4-[2-(Methanesulfonamido)ethylamino]-2-methylbut-2-enoic acid
CID 103238992
4-[2-(Methanesulfonamido)ethylamino]-3-methylbut-2-enoic acid
CID 103239006
Methyl 2-ethyl-4-[2-(methanesulfonamido)ethylamino]but-2-enoate
CID 103239007
Ethyl 2-[[2-(methanesulfonamido)ethylamino]methyl]prop-2-enoate
CID 103239030

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(methanesulfonamido)ethylamino]-2-methylbut-2-enoate?
The IUPAC name of methyl 4-[2-(methanesulfonamido)ethylamino]-2-methylbut-2-enoate (CID 103239032) is methyl 4-[2-(methanesulfonamido)ethylamino]-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-[2-(methanesulfonamido)ethylamino]-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-[2-(methanesulfonamido)ethylamino]-2-methylbut-2-enoate is COC(=O)C(C)=CCNCCNS(C)(=O)=O.
What is the InChIKey of methyl 4-[2-(methanesulfonamido)ethylamino]-2-methylbut-2-enoate?
The InChIKey is OAGXKFDHMZWQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4S/c1-8(9(12)15-2)4-5-10-6-7-11-16(3,13)14/h4,10-11H,5-7H2,1-3H3.
What are the key properties of methyl 4-[2-(methanesulfonamido)ethylamino]-2-methylbut-2-enoate?
methyl 4-[2-(methanesulfonamido)ethylamino]-2-methylbut-2-enoate has a molecular weight of 250.32 g/mol, XLogP of -0.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(methanesulfonamido)ethylamino]-2-methylbut-2-enoate is sourced from PubChem (CID 103239032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).