methyl 4-[(2,4-dichloro-3-fluorophenyl)sulfonyl-methylamino]butanoate

C12H14Cl2FNO4S — CID 103089293

IUPACmethyl 4-[(2,4-dichloro-3-fluorophenyl)sulfonyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)S(=O)(=O)c1ccc(Cl)c(F)c1Cl
InChIInChI=1S/C12H14Cl2FNO4S/c1-16(7-3-4-10(17)20-2)21(18,19)9-6-5-8(13)12(15)11(9)14/h5-6H,3-4,7H2,1-2H3
InChIKeyBEVXKQXVUWPYLW-UHFFFAOYSA-N
MW358.22 g/mol
LogP2.71
Rot. Bonds6

About methyl 4-[(2,4-dichloro-3-fluorophenyl)sulfonyl-methylamino]butanoate

methyl 4-[(2,4-dichloro-3-fluorophenyl)sulfonyl-methylamino]butanoate (PubChem CID 103089293) has the molecular formula C12H14Cl2FNO4S and a molecular weight of 358.22 g/mol. Its IUPAC name is methyl 4-[(2,4-dichloro-3-fluorophenyl)sulfonyl-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2,4-dichloro-3-fluorophenyl)sulfonyl-methylamino]butanoate
PubChem CID103089293
Molecular FormulaC12H14Cl2FNO4S
Molecular Weight358.22 g/mol
Exact Mass357.00
IUPAC Namemethyl 4-[(2,4-dichloro-3-fluorophenyl)sulfonyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)S(=O)(=O)c1ccc(Cl)c(F)c1Cl
InChIInChI=1S/C12H14Cl2FNO4S/c1-16(7-3-4-10(17)20-2)21(18,19)9-6-5-8(13)12(15)11(9)14/h5-6H,3-4,7H2,1-2H3
InChIKeyBEVXKQXVUWPYLW-UHFFFAOYSA-N
XLogP2.71
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.22
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,4-dichloro-3-fluorophenyl)sulfonyl-methylamino]butanoate?
The IUPAC name of methyl 4-[(2,4-dichloro-3-fluorophenyl)sulfonyl-methylamino]butanoate (CID 103089293) is methyl 4-[(2,4-dichloro-3-fluorophenyl)sulfonyl-methylamino]butanoate.
What is the SMILES notation for methyl 4-[(2,4-dichloro-3-fluorophenyl)sulfonyl-methylamino]butanoate?
The canonical SMILES for methyl 4-[(2,4-dichloro-3-fluorophenyl)sulfonyl-methylamino]butanoate is COC(=O)CCCN(C)S(=O)(=O)c1ccc(Cl)c(F)c1Cl.
What is the InChIKey of methyl 4-[(2,4-dichloro-3-fluorophenyl)sulfonyl-methylamino]butanoate?
The InChIKey is BEVXKQXVUWPYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2FNO4S/c1-16(7-3-4-10(17)20-2)21(18,19)9-6-5-8(13)12(15)11(9)14/h5-6H,3-4,7H2,1-2H3.
What are the key properties of methyl 4-[(2,4-dichloro-3-fluorophenyl)sulfonyl-methylamino]butanoate?
methyl 4-[(2,4-dichloro-3-fluorophenyl)sulfonyl-methylamino]butanoate has a molecular weight of 358.22 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,4-dichloro-3-fluorophenyl)sulfonyl-methylamino]butanoate is sourced from PubChem (CID 103089293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).