4-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazin-1-yl]propoxy]-N-[2-(hydroxymethyl)-5-(4-methylnaphthalen-1-yl)phenyl]benzenesulfonamide

C47H50N6O8S — CID 167248224

IUPAC4-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazin-1-yl]propoxy]-N-[2-(hydroxymethyl)-5-(4-methylnaphthalen-1-yl)phenyl]benzenesulfonamide
SMILESCc1ccc(-c2ccc(CO)c(NS(=O)(=O)c3ccc(OCCCN4CCN(CCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)c2)c2ccccc12
InChIInChI=1S/C47H50N6O8S/c1-31-11-18-37(38-8-3-2-7-36(31)38)32-12-13-33(30-54)41(29-32)50-62(59,60)35-16-14-34(15-17-35)61-28-6-23-52-26-24-51(25-27-52)22-5-21-48-40-10-4-9-39-44(40)47(58)53(46(39)57)42-19-20-43(55)49-45(42)56/h2-4,7-18,29,42,48,50,54H,5-6,19-28,30H2,1H3,(H,49,55,56)
InChIKeyIWQJFJYOQRUDFC-UHFFFAOYSA-N
MW859.02 g/mol
LogP5.40
Rot. Bonds16

About 4-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazin-1-yl]propoxy]-N-[2-(hydroxymethyl)-5-(4-methylnaphthalen-1-yl)phenyl]benzenesulfonamide

4-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazin-1-yl]propoxy]-N-[2-(hydroxymethyl)-5-(4-methylnaphthalen-1-yl)phenyl]benzenesulfonamide (PubChem CID 167248224) has the molecular formula C47H50N6O8S and a molecular weight of 859.02 g/mol. Its IUPAC name is 4-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazin-1-yl]propoxy]-N-[2-(hydroxymethyl)-5-(4-methylnaphthalen-1-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazin-1-yl]propoxy]-N-[2-(hydroxymethyl)-5-(4-methylnaphthalen-1-yl)phenyl]benzenesulfonamide
PubChem CID167248224
Molecular FormulaC47H50N6O8S
Molecular Weight859.02 g/mol
Exact Mass858.34
IUPAC Name4-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazin-1-yl]propoxy]-N-[2-(hydroxymethyl)-5-(4-methylnaphthalen-1-yl)phenyl]benzenesulfonamide
SMILESCc1ccc(-c2ccc(CO)c(NS(=O)(=O)c3ccc(OCCCN4CCN(CCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)c2)c2ccccc12
InChIInChI=1S/C47H50N6O8S/c1-31-11-18-37(38-8-3-2-7-36(31)38)32-12-13-33(30-54)41(29-32)50-62(59,60)35-16-14-34(15-17-35)61-28-6-23-52-26-24-51(25-27-52)22-5-21-48-40-10-4-9-39-44(40)47(58)53(46(39)57)42-19-20-43(55)49-45(42)56/h2-4,7-18,29,42,48,50,54H,5-6,19-28,30H2,1H3,(H,49,55,56)
InChIKeyIWQJFJYOQRUDFC-UHFFFAOYSA-N
XLogP5.40
TPSA177.69 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500859.02
LogP ≤ 55.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazin-1-yl]propoxy]-N-[2-(hydroxymethyl)-5-(4-methylnaphthalen-1-yl)phenyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazin-1-yl]propoxy]-N-[2-(hydroxymethyl)-5-(4-methylnaphthalen-1-yl)phenyl]benzenesulfonamide?
The IUPAC name of 4-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazin-1-yl]propoxy]-N-[2-(hydroxymethyl)-5-(4-methylnaphthalen-1-yl)phenyl]benzenesulfonamide (CID 167248224) is 4-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazin-1-yl]propoxy]-N-[2-(hydroxymethyl)-5-(4-methylnaphthalen-1-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazin-1-yl]propoxy]-N-[2-(hydroxymethyl)-5-(4-methylnaphthalen-1-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazin-1-yl]propoxy]-N-[2-(hydroxymethyl)-5-(4-methylnaphthalen-1-yl)phenyl]benzenesulfonamide is Cc1ccc(-c2ccc(CO)c(NS(=O)(=O)c3ccc(OCCCN4CCN(CCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)c2)c2ccccc12.
What is the InChIKey of 4-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazin-1-yl]propoxy]-N-[2-(hydroxymethyl)-5-(4-methylnaphthalen-1-yl)phenyl]benzenesulfonamide?
The InChIKey is IWQJFJYOQRUDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H50N6O8S/c1-31-11-18-37(38-8-3-2-7-36(31)38)32-12-13-33(30-54)41(29-32)50-62(59,60)35-16-14-34(15-17-35)61-28-6-23-52-26-24-51(25-27-52)22-5-21-48-40-10-4-9-39-44(40)47(58)53(46(39)57)42-19-20-43(55)49-45(42)56/h2-4,7-18,29,42,48,50,54H,5-6,19-28,30H2,1H3,(H,49,55,56).
What are the key properties of 4-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazin-1-yl]propoxy]-N-[2-(hydroxymethyl)-5-(4-methylnaphthalen-1-yl)phenyl]benzenesulfonamide?
4-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazin-1-yl]propoxy]-N-[2-(hydroxymethyl)-5-(4-methylnaphthalen-1-yl)phenyl]benzenesulfonamide has a molecular weight of 859.02 g/mol, XLogP of 5.40, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazin-1-yl]propoxy]-N-[2-(hydroxymethyl)-5-(4-methylnaphthalen-1-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 167248224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).