N-[2-(dihydroxymethyl)-5-(4-methylnaphthalen-1-yl)phenyl]-4-[3-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]acetyl]piperazin-1-yl]propoxy]benzenesulfonamide

C46H48N6O10S — CID 167248241

IUPACN-[2-(dihydroxymethyl)-5-(4-methylnaphthalen-1-yl)phenyl]-4-[3-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]acetyl]piperazin-1-yl]propoxy]benzenesulfonamide
SMILESCc1ccc(-c2ccc(C(O)O)c(NS(=O)(=O)c3ccc(OCCCN4CCN(C(=O)CNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6O)CC4)cc3)c2)c2ccccc12
InChIInChI=1S/C46H48N6O10S/c1-28-10-16-33(34-7-3-2-6-32(28)34)29-11-17-35(46(58)59)38(26-29)49-63(60,61)31-14-12-30(13-15-31)62-25-5-20-50-21-23-51(24-22-50)41(54)27-47-37-9-4-8-36-42(37)45(57)52(44(36)56)39-18-19-40(53)48-43(39)55/h2-4,6-17,26,39,44,46-47,49,56,58-59H,5,18-25,27H2,1H3,(H,48,53,55)
InChIKeyCQSDIVLSPBOMEJ-UHFFFAOYSA-N
MW876.99 g/mol
LogP3.88
Rot. Bonds14

About N-[2-(dihydroxymethyl)-5-(4-methylnaphthalen-1-yl)phenyl]-4-[3-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]acetyl]piperazin-1-yl]propoxy]benzenesulfonamide

N-[2-(dihydroxymethyl)-5-(4-methylnaphthalen-1-yl)phenyl]-4-[3-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]acetyl]piperazin-1-yl]propoxy]benzenesulfonamide (PubChem CID 167248241) has the molecular formula C46H48N6O10S and a molecular weight of 876.99 g/mol. Its IUPAC name is N-[2-(dihydroxymethyl)-5-(4-methylnaphthalen-1-yl)phenyl]-4-[3-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]acetyl]piperazin-1-yl]propoxy]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(dihydroxymethyl)-5-(4-methylnaphthalen-1-yl)phenyl]-4-[3-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]acetyl]piperazin-1-yl]propoxy]benzenesulfonamide
PubChem CID167248241
Molecular FormulaC46H48N6O10S
Molecular Weight876.99 g/mol
Exact Mass876.32
IUPAC NameN-[2-(dihydroxymethyl)-5-(4-methylnaphthalen-1-yl)phenyl]-4-[3-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]acetyl]piperazin-1-yl]propoxy]benzenesulfonamide
SMILESCc1ccc(-c2ccc(C(O)O)c(NS(=O)(=O)c3ccc(OCCCN4CCN(C(=O)CNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6O)CC4)cc3)c2)c2ccccc12
InChIInChI=1S/C46H48N6O10S/c1-28-10-16-33(34-7-3-2-6-32(28)34)29-11-17-35(46(58)59)38(26-29)49-63(60,61)31-14-12-30(13-15-31)62-25-5-20-50-21-23-51(24-22-50)41(54)27-47-37-9-4-8-36-42(37)45(57)52(44(36)56)39-18-19-40(53)48-43(39)55/h2-4,6-17,26,39,44,46-47,49,56,58-59H,5,18-25,27H2,1H3,(H,48,53,55)
InChIKeyCQSDIVLSPBOMEJ-UHFFFAOYSA-N
XLogP3.88
TPSA218.15 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500876.99
LogP ≤ 53.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dihydroxymethyl)-5-(4-methylnaphthalen-1-yl)phenyl]-4-[3-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]acetyl]piperazin-1-yl]propoxy]benzenesulfonamide?
The IUPAC name of N-[2-(dihydroxymethyl)-5-(4-methylnaphthalen-1-yl)phenyl]-4-[3-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]acetyl]piperazin-1-yl]propoxy]benzenesulfonamide (CID 167248241) is N-[2-(dihydroxymethyl)-5-(4-methylnaphthalen-1-yl)phenyl]-4-[3-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]acetyl]piperazin-1-yl]propoxy]benzenesulfonamide.
What is the SMILES notation for N-[2-(dihydroxymethyl)-5-(4-methylnaphthalen-1-yl)phenyl]-4-[3-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]acetyl]piperazin-1-yl]propoxy]benzenesulfonamide?
The canonical SMILES for N-[2-(dihydroxymethyl)-5-(4-methylnaphthalen-1-yl)phenyl]-4-[3-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]acetyl]piperazin-1-yl]propoxy]benzenesulfonamide is Cc1ccc(-c2ccc(C(O)O)c(NS(=O)(=O)c3ccc(OCCCN4CCN(C(=O)CNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6O)CC4)cc3)c2)c2ccccc12.
What is the InChIKey of N-[2-(dihydroxymethyl)-5-(4-methylnaphthalen-1-yl)phenyl]-4-[3-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]acetyl]piperazin-1-yl]propoxy]benzenesulfonamide?
The InChIKey is CQSDIVLSPBOMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48N6O10S/c1-28-10-16-33(34-7-3-2-6-32(28)34)29-11-17-35(46(58)59)38(26-29)49-63(60,61)31-14-12-30(13-15-31)62-25-5-20-50-21-23-51(24-22-50)41(54)27-47-37-9-4-8-36-42(37)45(57)52(44(36)56)39-18-19-40(53)48-43(39)55/h2-4,6-17,26,39,44,46-47,49,56,58-59H,5,18-25,27H2,1H3,(H,48,53,55).
What are the key properties of N-[2-(dihydroxymethyl)-5-(4-methylnaphthalen-1-yl)phenyl]-4-[3-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]acetyl]piperazin-1-yl]propoxy]benzenesulfonamide?
N-[2-(dihydroxymethyl)-5-(4-methylnaphthalen-1-yl)phenyl]-4-[3-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]acetyl]piperazin-1-yl]propoxy]benzenesulfonamide has a molecular weight of 876.99 g/mol, XLogP of 3.88, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dihydroxymethyl)-5-(4-methylnaphthalen-1-yl)phenyl]-4-[3-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]acetyl]piperazin-1-yl]propoxy]benzenesulfonamide is sourced from PubChem (CID 167248241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).