methyl 6-[3-(1,3-dioxoisoindol-2-yl)propyl-(4-methylphenyl)sulfonylamino]hexanoate

C25H30N2O6S — CID 594753

IUPACmethyl 6-[3-(1,3-dioxoisoindol-2-yl)propyl-(4-methylphenyl)sulfonylamino]hexanoate
SMILESCOC(=O)CCCCCN(CCCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H30N2O6S/c1-19-12-14-20(15-13-19)34(31,32)26(16-7-3-4-11-23(28)33-2)17-8-18-27-24(29)21-9-5-6-10-22(21)25(27)30/h5-6,9-10,12-15H,3-4,7-8,11,16-18H2,1-2H3
InChIKeyBQRGVSCHZMSFDS-UHFFFAOYSA-N
MW486.59 g/mol
LogP3.41
Rot. Bonds12

About methyl 6-[3-(1,3-dioxoisoindol-2-yl)propyl-(4-methylphenyl)sulfonylamino]hexanoate

methyl 6-[3-(1,3-dioxoisoindol-2-yl)propyl-(4-methylphenyl)sulfonylamino]hexanoate (PubChem CID 594753) has the molecular formula C25H30N2O6S and a molecular weight of 486.59 g/mol. Its IUPAC name is methyl 6-[3-(1,3-dioxoisoindol-2-yl)propyl-(4-methylphenyl)sulfonylamino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[3-(1,3-dioxoisoindol-2-yl)propyl-(4-methylphenyl)sulfonylamino]hexanoate
PubChem CID594753
Molecular FormulaC25H30N2O6S
Molecular Weight486.59 g/mol
Exact Mass486.18
IUPAC Namemethyl 6-[3-(1,3-dioxoisoindol-2-yl)propyl-(4-methylphenyl)sulfonylamino]hexanoate
SMILESCOC(=O)CCCCCN(CCCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H30N2O6S/c1-19-12-14-20(15-13-19)34(31,32)26(16-7-3-4-11-23(28)33-2)17-8-18-27-24(29)21-9-5-6-10-22(21)25(27)30/h5-6,9-10,12-15H,3-4,7-8,11,16-18H2,1-2H3
InChIKeyBQRGVSCHZMSFDS-UHFFFAOYSA-N
XLogP3.41
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(1,3-dioxoisoindol-2-yl)butyl-(4-methylphenyl)sulfonylamino]propyl methanesulfonate
CID 19860702
N-[[3,5-bis[[3-(1,3-dioxoisoindol-2-yl)propyl-(4-methylphenyl)sulfonylamino]methyl]-2,4,6-trimethylphenyl]methyl]-N-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-methylbenzenesulfonamide
CID 10510561
N-[3-(1,3-dioxoisoindol-2-yl)propyl]-N-[4-[3-(1,3-dioxoisoindol-2-yl)propyl-(4-methylphenyl)sulfonylamino]-3,3-difluorobutyl]-4-methylbenzenesulfonamide
CID 21288463
N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-[2-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 11813935
methyl 6-[5-[2-(6-methoxy-6-oxohexyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]hexanoate
CID 101160848
6-[2-carboxyethyl-(4-methylphenyl)sulfonylamino]hexanoic acid
CID 86217743
ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate
CID 70138302
3-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)-N-(4-methylphenyl)sulfonylpropanamide
CID 19219033
N-(4-butylphenyl)-6-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)sulfonylhexanamide
CID 19219107
N,N-bis(7-bromoheptyl)-4-methylbenzenesulfonamide
CID 10673655
N-[4-(dibutylsulfamoyl)phenyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 3347715
N-(4-chlorophenyl)sulfonyl-6-(1,3-dioxoisoindol-2-yl)-N-(4-methoxyphenyl)hexanamide
CID 19219104

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-(1,3-dioxoisoindol-2-yl)propyl-(4-methylphenyl)sulfonylamino]hexanoate?
The IUPAC name of methyl 6-[3-(1,3-dioxoisoindol-2-yl)propyl-(4-methylphenyl)sulfonylamino]hexanoate (CID 594753) is methyl 6-[3-(1,3-dioxoisoindol-2-yl)propyl-(4-methylphenyl)sulfonylamino]hexanoate.
What is the SMILES notation for methyl 6-[3-(1,3-dioxoisoindol-2-yl)propyl-(4-methylphenyl)sulfonylamino]hexanoate?
The canonical SMILES for methyl 6-[3-(1,3-dioxoisoindol-2-yl)propyl-(4-methylphenyl)sulfonylamino]hexanoate is COC(=O)CCCCCN(CCCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 6-[3-(1,3-dioxoisoindol-2-yl)propyl-(4-methylphenyl)sulfonylamino]hexanoate?
The InChIKey is BQRGVSCHZMSFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O6S/c1-19-12-14-20(15-13-19)34(31,32)26(16-7-3-4-11-23(28)33-2)17-8-18-27-24(29)21-9-5-6-10-22(21)25(27)30/h5-6,9-10,12-15H,3-4,7-8,11,16-18H2,1-2H3.
What are the key properties of methyl 6-[3-(1,3-dioxoisoindol-2-yl)propyl-(4-methylphenyl)sulfonylamino]hexanoate?
methyl 6-[3-(1,3-dioxoisoindol-2-yl)propyl-(4-methylphenyl)sulfonylamino]hexanoate has a molecular weight of 486.59 g/mol, XLogP of 3.41, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-(1,3-dioxoisoindol-2-yl)propyl-(4-methylphenyl)sulfonylamino]hexanoate is sourced from PubChem (CID 594753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).