methyl benzenesulfonate;2-methylidenepentanamide;N-methylmethanamine

C15H26N2O4S — CID 122470756

IUPACmethyl benzenesulfonate;2-methylidenepentanamide;N-methylmethanamine
SMILESC=C(CCC)C(N)=O.CNC.COS(=O)(=O)c1ccccc1
InChIInChI=1S/C7H8O3S.C6H11NO.C2H7N/c1-10-11(8,9)7-5-3-2-4-6-7;1-3-4-5(2)6(7)8;1-3-2/h2-6H,1H3;2-4H2,1H3,(H2,7,8);3H,1-2H3
InChIKeyHKMOPAAXPZAUIC-UHFFFAOYSA-N
MW330.45 g/mol
LogP1.69
Rot. Bonds5

About methyl benzenesulfonate;2-methylidenepentanamide;N-methylmethanamine

methyl benzenesulfonate;2-methylidenepentanamide;N-methylmethanamine (PubChem CID 122470756) has the molecular formula C15H26N2O4S and a molecular weight of 330.45 g/mol. Its IUPAC name is methyl benzenesulfonate;2-methylidenepentanamide;N-methylmethanamine.

Molecular Properties

Compound Namemethyl benzenesulfonate;2-methylidenepentanamide;N-methylmethanamine
PubChem CID122470756
Molecular FormulaC15H26N2O4S
Molecular Weight330.45 g/mol
Exact Mass330.16
IUPAC Namemethyl benzenesulfonate;2-methylidenepentanamide;N-methylmethanamine
SMILESC=C(CCC)C(N)=O.CNC.COS(=O)(=O)c1ccccc1
InChIInChI=1S/C7H8O3S.C6H11NO.C2H7N/c1-10-11(8,9)7-5-3-2-4-6-7;1-3-4-5(2)6(7)8;1-3-2/h2-6H,1H3;2-4H2,1H3,(H2,7,8);3H,1-2H3
InChIKeyHKMOPAAXPZAUIC-UHFFFAOYSA-N
XLogP1.69
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl benzenesulfonate;2-methylidenepentanamide;N-methylmethanamine?
The IUPAC name of methyl benzenesulfonate;2-methylidenepentanamide;N-methylmethanamine (CID 122470756) is methyl benzenesulfonate;2-methylidenepentanamide;N-methylmethanamine.
What is the SMILES notation for methyl benzenesulfonate;2-methylidenepentanamide;N-methylmethanamine?
The canonical SMILES for methyl benzenesulfonate;2-methylidenepentanamide;N-methylmethanamine is C=C(CCC)C(N)=O.CNC.COS(=O)(=O)c1ccccc1.
What is the InChIKey of methyl benzenesulfonate;2-methylidenepentanamide;N-methylmethanamine?
The InChIKey is HKMOPAAXPZAUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C6H11NO.C2H7N/c1-10-11(8,9)7-5-3-2-4-6-7;1-3-4-5(2)6(7)8;1-3-2/h2-6H,1H3;2-4H2,1H3,(H2,7,8);3H,1-2H3.
What are the key properties of methyl benzenesulfonate;2-methylidenepentanamide;N-methylmethanamine?
methyl benzenesulfonate;2-methylidenepentanamide;N-methylmethanamine has a molecular weight of 330.45 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl benzenesulfonate;2-methylidenepentanamide;N-methylmethanamine is sourced from PubChem (CID 122470756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).