methyl 3-[3-chloropropylsulfonyl(methyl)amino]-2-methylpropanoate

C9H18ClNO4S — CID 60959198

IUPACmethyl 3-[3-chloropropylsulfonyl(methyl)amino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)S(=O)(=O)CCCCl
InChIInChI=1S/C9H18ClNO4S/c1-8(9(12)15-3)7-11(2)16(13,14)6-4-5-10/h8H,4-7H2,1-3H3
InChIKeyLEARPQWYXUYHKH-UHFFFAOYSA-N
MW271.77 g/mol
LogP0.69
Rot. Bonds7

About methyl 3-[3-chloropropylsulfonyl(methyl)amino]-2-methylpropanoate

methyl 3-[3-chloropropylsulfonyl(methyl)amino]-2-methylpropanoate (PubChem CID 60959198) has the molecular formula C9H18ClNO4S and a molecular weight of 271.77 g/mol. Its IUPAC name is methyl 3-[3-chloropropylsulfonyl(methyl)amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-chloropropylsulfonyl(methyl)amino]-2-methylpropanoate
PubChem CID60959198
Molecular FormulaC9H18ClNO4S
Molecular Weight271.77 g/mol
Exact Mass271.06
IUPAC Namemethyl 3-[3-chloropropylsulfonyl(methyl)amino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)S(=O)(=O)CCCCl
InChIInChI=1S/C9H18ClNO4S/c1-8(9(12)15-3)7-11(2)16(13,14)6-4-5-10/h8H,4-7H2,1-3H3
InChIKeyLEARPQWYXUYHKH-UHFFFAOYSA-N
XLogP0.69
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-chloropropylsulfonyl(methyl)amino]-2-methylpropanoate?
The IUPAC name of methyl 3-[3-chloropropylsulfonyl(methyl)amino]-2-methylpropanoate (CID 60959198) is methyl 3-[3-chloropropylsulfonyl(methyl)amino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[3-chloropropylsulfonyl(methyl)amino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[3-chloropropylsulfonyl(methyl)amino]-2-methylpropanoate is COC(=O)C(C)CN(C)S(=O)(=O)CCCCl.
What is the InChIKey of methyl 3-[3-chloropropylsulfonyl(methyl)amino]-2-methylpropanoate?
The InChIKey is LEARPQWYXUYHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClNO4S/c1-8(9(12)15-3)7-11(2)16(13,14)6-4-5-10/h8H,4-7H2,1-3H3.
What are the key properties of methyl 3-[3-chloropropylsulfonyl(methyl)amino]-2-methylpropanoate?
methyl 3-[3-chloropropylsulfonyl(methyl)amino]-2-methylpropanoate has a molecular weight of 271.77 g/mol, XLogP of 0.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-chloropropylsulfonyl(methyl)amino]-2-methylpropanoate is sourced from PubChem (CID 60959198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).