diethyl hexanedioate;1-(2-methylphenyl)sulfonylpropan-1-amine

C20H33NO6S — CID 174897290

IUPACdiethyl hexanedioate;1-(2-methylphenyl)sulfonylpropan-1-amine
SMILESCCC(N)S(=O)(=O)c1ccccc1C.CCOC(=O)CCCCC(=O)OCC
InChIInChI=1S/C10H15NO2S.C10H18O4/c1-3-10(11)14(12,13)9-7-5-4-6-8(9)2;1-3-13-9(11)7-5-6-8-10(12)14-4-2/h4-7,10H,3,11H2,1-2H3;3-8H2,1-2H3
InChIKeyKFFFWWCCUSZGOZ-UHFFFAOYSA-N
MW415.55 g/mol
LogP3.14
Rot. Bonds10

About diethyl hexanedioate;1-(2-methylphenyl)sulfonylpropan-1-amine

diethyl hexanedioate;1-(2-methylphenyl)sulfonylpropan-1-amine (PubChem CID 174897290) has the molecular formula C20H33NO6S and a molecular weight of 415.55 g/mol. Its IUPAC name is diethyl hexanedioate;1-(2-methylphenyl)sulfonylpropan-1-amine.

Molecular Properties

Compound Namediethyl hexanedioate;1-(2-methylphenyl)sulfonylpropan-1-amine
PubChem CID174897290
Molecular FormulaC20H33NO6S
Molecular Weight415.55 g/mol
Exact Mass415.20
IUPAC Namediethyl hexanedioate;1-(2-methylphenyl)sulfonylpropan-1-amine
SMILESCCC(N)S(=O)(=O)c1ccccc1C.CCOC(=O)CCCCC(=O)OCC
InChIInChI=1S/C10H15NO2S.C10H18O4/c1-3-10(11)14(12,13)9-7-5-4-6-8(9)2;1-3-13-9(11)7-5-6-8-10(12)14-4-2/h4-7,10H,3,11H2,1-2H3;3-8H2,1-2H3
InChIKeyKFFFWWCCUSZGOZ-UHFFFAOYSA-N
XLogP3.14
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.55
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-methylphenyl)sulfonylacetate
CID 60891426
(8-ethoxy-8-oxooctyl)-triphenylphosphanium bromide
CID 20534497
diethyl hexanedioate
CID 160747628
(6-ethoxy-6-oxohexyl)-triphenylphosphanium
CID 10345272
ethyl 2-[2-[2-[2-chlorosulfonyl-2-(2-methylphenyl)sulfonylethoxy]-2-oxoethoxy]phenoxy]acetate
CID 142854191
diethyl icosanedioate
CID 5058538
ethyl 5-(phenylsulfamoyl)pentanoate
CID 20780460
ethyl 6-amino-6-(4-propan-2-ylphenyl)hexanoate
CID 61023992
ethyl 5-(2-aminophenyl)sulfanylpentanoate
CID 139687059
ethyl hexanoate;tungsten
CID 175314088
methyl 8-[(2-methylphenyl)sulfonylamino]-8-phenyloctanoate
CID 139616772
ethyl 4-[(2-phenylphenyl)sulfonylamino]butanoate
CID 134061973

Frequently Asked Questions

What is the IUPAC name of diethyl hexanedioate;1-(2-methylphenyl)sulfonylpropan-1-amine?
The IUPAC name of diethyl hexanedioate;1-(2-methylphenyl)sulfonylpropan-1-amine (CID 174897290) is diethyl hexanedioate;1-(2-methylphenyl)sulfonylpropan-1-amine.
What is the SMILES notation for diethyl hexanedioate;1-(2-methylphenyl)sulfonylpropan-1-amine?
The canonical SMILES for diethyl hexanedioate;1-(2-methylphenyl)sulfonylpropan-1-amine is CCC(N)S(=O)(=O)c1ccccc1C.CCOC(=O)CCCCC(=O)OCC.
What is the InChIKey of diethyl hexanedioate;1-(2-methylphenyl)sulfonylpropan-1-amine?
The InChIKey is KFFFWWCCUSZGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2S.C10H18O4/c1-3-10(11)14(12,13)9-7-5-4-6-8(9)2;1-3-13-9(11)7-5-6-8-10(12)14-4-2/h4-7,10H,3,11H2,1-2H3;3-8H2,1-2H3.
What are the key properties of diethyl hexanedioate;1-(2-methylphenyl)sulfonylpropan-1-amine?
diethyl hexanedioate;1-(2-methylphenyl)sulfonylpropan-1-amine has a molecular weight of 415.55 g/mol, XLogP of 3.14, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl hexanedioate;1-(2-methylphenyl)sulfonylpropan-1-amine is sourced from PubChem (CID 174897290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).