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

C40H40F2N4O8S2 — CID 21288463

IUPACN-[3-(1,3-dioxoisoindol-2-yl)propyl]-N-[4-[3-(1,3-dioxoisoindol-2-yl)propyl-(4-methylphenyl)sulfonylamino]-3,3-difluorobutyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCCN2C(=O)c3ccccc3C2=O)CCC(F)(F)CN(CCCN2C(=O)c3ccccc3C2=O)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C40H40F2N4O8S2/c1-28-13-17-30(18-14-28)55(51,52)43(22-7-24-45-36(47)32-9-3-4-10-33(32)37(45)48)26-21-40(41,42)27-44(56(53,54)31-19-15-29(2)16-20-31)23-8-25-46-38(49)34-11-5-6-12-35(34)39(46)50/h3-6,9-20H,7-8,21-27H2,1-2H3
InChIKeyLJEQDXGBWQJSGK-UHFFFAOYSA-N
MW806.91 g/mol
LogP5.38
Rot. Bonds17

About 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

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 (PubChem CID 21288463) has the molecular formula C40H40F2N4O8S2 and a molecular weight of 806.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[3-(1,3-dioxoisoindol-2-yl)propyl]-N-[4-[3-(1,3-dioxoisoindol-2-yl)propyl-(4-methylphenyl)sulfonylamino]-3,3-difluorobutyl]-4-methylbenzenesulfonamide
PubChem CID21288463
Molecular FormulaC40H40F2N4O8S2
Molecular Weight806.91 g/mol
Exact Mass806.23
IUPAC NameN-[3-(1,3-dioxoisoindol-2-yl)propyl]-N-[4-[3-(1,3-dioxoisoindol-2-yl)propyl-(4-methylphenyl)sulfonylamino]-3,3-difluorobutyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCCN2C(=O)c3ccccc3C2=O)CCC(F)(F)CN(CCCN2C(=O)c3ccccc3C2=O)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C40H40F2N4O8S2/c1-28-13-17-30(18-14-28)55(51,52)43(22-7-24-45-36(47)32-9-3-4-10-33(32)37(45)48)26-21-40(41,42)27-44(56(53,54)31-19-15-29(2)16-20-31)23-8-25-46-38(49)34-11-5-6-12-35(34)39(46)50/h3-6,9-20H,7-8,21-27H2,1-2H3
InChIKeyLJEQDXGBWQJSGK-UHFFFAOYSA-N
XLogP5.38
TPSA149.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.91
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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-(2,2-difluoro-4-hydroxybutyl)-N-[3-(1,3-dioxoisoindol-2-yl)propyl]-2-methylbenzenesulfonamide
CID 70438760
N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-[2-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 11813935
N-(3-aminopropyl)-N-[4-[3-aminopropyl-(4-methylphenyl)sulfonylamino]-3,3-difluorobutyl]-4-methylbenzenesulfonamide
CID 21288462
methyl 6-[3-(1,3-dioxoisoindol-2-yl)propyl-(4-methylphenyl)sulfonylamino]hexanoate
CID 594753
3-[4-(1,3-dioxoisoindol-2-yl)butyl-(4-methylphenyl)sulfonylamino]propyl methanesulfonate
CID 19860702
[5-(1,3-dioxoisoindol-2-yl)-1,1,1-trifluoropentan-2-yl] 4-methylbenzenesulfonate
CID 594757
3-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)-N-(4-methylphenyl)sulfonylpropanamide
CID 19219033
N-[4-(dibutylsulfamoyl)phenyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 3347715
N-[3-(1,3-dioxoisoindol-2-yl)propyl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyridine-3-sulfonamide
CID 71767092
N,N-bis(3-chloropropyl)-4-methylbenzenesulfonamide
CID 11012755
N-(3-hydroxypropyl)-N-[3-[3-hydroxypropyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide
CID 14386909

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(S(=O)(=O)N(CCCN2C(=O)c3ccccc3C2=O)CCC(F)(F)CN(CCCN2C(=O)c3ccccc3C2=O)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is LJEQDXGBWQJSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40F2N4O8S2/c1-28-13-17-30(18-14-28)55(51,52)43(22-7-24-45-36(47)32-9-3-4-10-33(32)37(45)48)26-21-40(41,42)27-44(56(53,54)31-19-15-29(2)16-20-31)23-8-25-46-38(49)34-11-5-6-12-35(34)39(46)50/h3-6,9-20H,7-8,21-27H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 806.91 g/mol, XLogP of 5.38, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 21288463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).