methyl 4-[(3,4-dichlorophenyl)sulfonyl-methylamino]butanoate

C12H15Cl2NO4S — CID 60715347

IUPACmethyl 4-[(3,4-dichlorophenyl)sulfonyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H15Cl2NO4S/c1-15(7-3-4-12(16)19-2)20(17,18)9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3
InChIKeyIJAOCEDQLHZVSS-UHFFFAOYSA-N
MW340.23 g/mol
LogP2.57
Rot. Bonds6

About methyl 4-[(3,4-dichlorophenyl)sulfonyl-methylamino]butanoate

methyl 4-[(3,4-dichlorophenyl)sulfonyl-methylamino]butanoate (PubChem CID 60715347) has the molecular formula C12H15Cl2NO4S and a molecular weight of 340.23 g/mol. Its IUPAC name is methyl 4-[(3,4-dichlorophenyl)sulfonyl-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(3,4-dichlorophenyl)sulfonyl-methylamino]butanoate
PubChem CID60715347
Molecular FormulaC12H15Cl2NO4S
Molecular Weight340.23 g/mol
Exact Mass339.01
IUPAC Namemethyl 4-[(3,4-dichlorophenyl)sulfonyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H15Cl2NO4S/c1-15(7-3-4-12(16)19-2)20(17,18)9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3
InChIKeyIJAOCEDQLHZVSS-UHFFFAOYSA-N
XLogP2.57
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.23
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Pyrrolidinone, 1-((3,4-dichlorophenyl)sulfonyl)-5-ethoxy-
CID 3086688
4-(3,4-Dichlorobenzenesulfonamido)butanoic acid
CID 2431656
4-[(4-Chloro-2-fluorophenyl)sulfonyl-methylamino]butanoic acid
CID 43091605
4-[(3-Chloro-4-fluorophenyl)sulfonyl-methylamino]butanoic acid
CID 43238114
4-[(3-Chloro-2-fluorophenyl)sulfonyl-methylamino]butanoic acid
CID 43361572
Methyl 4-[(3-chloro-4-fluorophenyl)sulfonyl-methylamino]butanoate
CID 51075463
Methyl 4-[(4-chloro-2-fluorophenyl)sulfonyl-methylamino]butanoate
CID 60715459
Methyl 4-[(2-chloro-4-fluorophenyl)sulfonyl-methylamino]butanoate
CID 60729406
Methyl 4-[(2,4-dichloro-3-fluorophenyl)sulfonyl-methylamino]butanoate
CID 103089293
Methyl 4-[(2-chloro-5-fluorophenyl)sulfonyl-methylamino]butanoate
CID 115610832
Methyl 2-[(3,4-dichlorophenyl)sulfonyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 257596
1-(3,4-Dichlorophenyl)sulfonylpiperidine-4-carboxylic acid
CID 43235904

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3,4-dichlorophenyl)sulfonyl-methylamino]butanoate?
The IUPAC name of methyl 4-[(3,4-dichlorophenyl)sulfonyl-methylamino]butanoate (CID 60715347) is methyl 4-[(3,4-dichlorophenyl)sulfonyl-methylamino]butanoate.
What is the SMILES notation for methyl 4-[(3,4-dichlorophenyl)sulfonyl-methylamino]butanoate?
The canonical SMILES for methyl 4-[(3,4-dichlorophenyl)sulfonyl-methylamino]butanoate is COC(=O)CCCN(C)S(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl 4-[(3,4-dichlorophenyl)sulfonyl-methylamino]butanoate?
The InChIKey is IJAOCEDQLHZVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO4S/c1-15(7-3-4-12(16)19-2)20(17,18)9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of methyl 4-[(3,4-dichlorophenyl)sulfonyl-methylamino]butanoate?
methyl 4-[(3,4-dichlorophenyl)sulfonyl-methylamino]butanoate has a molecular weight of 340.23 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3,4-dichlorophenyl)sulfonyl-methylamino]butanoate is sourced from PubChem (CID 60715347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).