2-[[9,21-ditert-butyl-23-[(1,3-dioxoisoindol-2-yl)methyl]-13,17-bis-(4-methylphenyl)sulfonyl-2,5-dithia-13,17-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-7-yl]methyl]isoindole-1,3-dione

C59H62N4O8S4 — CID 24786647

IUPAC2-[[9,21-ditert-butyl-23-[(1,3-dioxoisoindol-2-yl)methyl]-13,17-bis-(4-methylphenyl)sulfonyl-2,5-dithia-13,17-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-7-yl]methyl]isoindole-1,3-dione
SMILESCc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)Cc3cc(C(C)(C)C)cc(CN4C(=O)c5ccccc5C4=O)c3SCCSc3c(CN4C(=O)c5ccccc5C4=O)cc(C(C)(C)C)cc3C2)cc1
InChIInChI=1S/C59H62N4O8S4/c1-38-18-22-46(23-19-38)74(68,69)60-26-13-27-61(75(70,71)47-24-20-39(2)21-25-47)35-41-31-45(59(6,7)8)33-43(37-63-56(66)50-16-11-12-17-51(50)57(63)67)53(41)73-29-28-72-52-40(34-60)30-44(58(3,4)5)32-42(52)36-62-54(64)48-14-9-10-15-49(48)55(62)65/h9-12,14-25,30-33H,13,26-29,34-37H2,1-8H3
InChIKeyQIFDQRXIMDAILP-UHFFFAOYSA-N
MW1083.43 g/mol
LogP11.16
Rot. Bonds8

About 2-[[9,21-ditert-butyl-23-[(1,3-dioxoisoindol-2-yl)methyl]-13,17-bis-(4-methylphenyl)sulfonyl-2,5-dithia-13,17-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-7-yl]methyl]isoindole-1,3-dione

2-[[9,21-ditert-butyl-23-[(1,3-dioxoisoindol-2-yl)methyl]-13,17-bis-(4-methylphenyl)sulfonyl-2,5-dithia-13,17-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-7-yl]methyl]isoindole-1,3-dione (PubChem CID 24786647) has the molecular formula C59H62N4O8S4 and a molecular weight of 1083.43 g/mol. Its IUPAC name is 2-[[9,21-ditert-butyl-23-[(1,3-dioxoisoindol-2-yl)methyl]-13,17-bis-(4-methylphenyl)sulfonyl-2,5-dithia-13,17-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-7-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[9,21-ditert-butyl-23-[(1,3-dioxoisoindol-2-yl)methyl]-13,17-bis-(4-methylphenyl)sulfonyl-2,5-dithia-13,17-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-7-yl]methyl]isoindole-1,3-dione
PubChem CID24786647
Molecular FormulaC59H62N4O8S4
Molecular Weight1083.43 g/mol
Exact Mass1082.35
IUPAC Name2-[[9,21-ditert-butyl-23-[(1,3-dioxoisoindol-2-yl)methyl]-13,17-bis-(4-methylphenyl)sulfonyl-2,5-dithia-13,17-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-7-yl]methyl]isoindole-1,3-dione
SMILESCc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)Cc3cc(C(C)(C)C)cc(CN4C(=O)c5ccccc5C4=O)c3SCCSc3c(CN4C(=O)c5ccccc5C4=O)cc(C(C)(C)C)cc3C2)cc1
InChIInChI=1S/C59H62N4O8S4/c1-38-18-22-46(23-19-38)74(68,69)60-26-13-27-61(75(70,71)47-24-20-39(2)21-25-47)35-41-31-45(59(6,7)8)33-43(37-63-56(66)50-16-11-12-17-51(50)57(63)67)53(41)73-29-28-72-52-40(34-60)30-44(58(3,4)5)32-42(52)36-62-54(64)48-14-9-10-15-49(48)55(62)65/h9-12,14-25,30-33H,13,26-29,34-37H2,1-8H3
InChIKeyQIFDQRXIMDAILP-UHFFFAOYSA-N
XLogP11.16
TPSA149.52 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001083.43
LogP ≤ 511.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[9,21-ditert-butyl-23-[(1,3-dioxoisoindol-2-yl)methyl]-13,17-bis-(4-methylphenyl)sulfonyl-2,5-dithia-13,17-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-7-yl]methyl]isoindole-1,3-dione with MolForge

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Related Compounds

[9,21-ditert-butyl-23-(hydroxymethyl)-13,17-bis-(4-methylphenyl)sulfonyl-2,5-dithia-13,17-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-7-yl]methanol
CID 24786762
9,21-ditert-butyl-7,23-bis(iodomethyl)-13,17-bis-(4-methylphenyl)sulfonyl-2,5-dithia-13,17-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaene
CID 24786885
4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzothiazepine
CID 102420468
2-[[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]methyl]isoindole-1,3-dione
CID 1250744
6-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-5,7-dihydrobenzo[d][2]benzazepine
CID 122218585
10-methoxy-6-(4-methylphenyl)sulfonyl-3,4,5,7-tetrahydro-2H-1,6-benzothiazonine
CID 177401546
(1E)-1-benzylidene-3-(4-methylphenyl)sulfonyl-2,4,5,6-tetrahydro-3-benzazocine
CID 10787364
2-(4-methylphenyl)sulfonyl-5,6-diphenyl-1,3-dihydroisoindole
CID 134951286
1-(2,4-dimethylphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 18097099
2-[2-[4-[(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)sulfonyl]phenyl]ethyl]isoindole-1,3-dione
CID 108781359
4-tert-butyl-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenol
CID 3101522
2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione
CID 2906211

Frequently Asked Questions

What is the IUPAC name of 2-[[9,21-ditert-butyl-23-[(1,3-dioxoisoindol-2-yl)methyl]-13,17-bis-(4-methylphenyl)sulfonyl-2,5-dithia-13,17-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-7-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[9,21-ditert-butyl-23-[(1,3-dioxoisoindol-2-yl)methyl]-13,17-bis-(4-methylphenyl)sulfonyl-2,5-dithia-13,17-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-7-yl]methyl]isoindole-1,3-dione (CID 24786647) is 2-[[9,21-ditert-butyl-23-[(1,3-dioxoisoindol-2-yl)methyl]-13,17-bis-(4-methylphenyl)sulfonyl-2,5-dithia-13,17-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-7-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[9,21-ditert-butyl-23-[(1,3-dioxoisoindol-2-yl)methyl]-13,17-bis-(4-methylphenyl)sulfonyl-2,5-dithia-13,17-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-7-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[9,21-ditert-butyl-23-[(1,3-dioxoisoindol-2-yl)methyl]-13,17-bis-(4-methylphenyl)sulfonyl-2,5-dithia-13,17-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-7-yl]methyl]isoindole-1,3-dione is Cc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)Cc3cc(C(C)(C)C)cc(CN4C(=O)c5ccccc5C4=O)c3SCCSc3c(CN4C(=O)c5ccccc5C4=O)cc(C(C)(C)C)cc3C2)cc1.
What is the InChIKey of 2-[[9,21-ditert-butyl-23-[(1,3-dioxoisoindol-2-yl)methyl]-13,17-bis-(4-methylphenyl)sulfonyl-2,5-dithia-13,17-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-7-yl]methyl]isoindole-1,3-dione?
The InChIKey is QIFDQRXIMDAILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H62N4O8S4/c1-38-18-22-46(23-19-38)74(68,69)60-26-13-27-61(75(70,71)47-24-20-39(2)21-25-47)35-41-31-45(59(6,7)8)33-43(37-63-56(66)50-16-11-12-17-51(50)57(63)67)53(41)73-29-28-72-52-40(34-60)30-44(58(3,4)5)32-42(52)36-62-54(64)48-14-9-10-15-49(48)55(62)65/h9-12,14-25,30-33H,13,26-29,34-37H2,1-8H3.
What are the key properties of 2-[[9,21-ditert-butyl-23-[(1,3-dioxoisoindol-2-yl)methyl]-13,17-bis-(4-methylphenyl)sulfonyl-2,5-dithia-13,17-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-7-yl]methyl]isoindole-1,3-dione?
2-[[9,21-ditert-butyl-23-[(1,3-dioxoisoindol-2-yl)methyl]-13,17-bis-(4-methylphenyl)sulfonyl-2,5-dithia-13,17-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-7-yl]methyl]isoindole-1,3-dione has a molecular weight of 1083.43 g/mol, XLogP of 11.16, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[9,21-ditert-butyl-23-[(1,3-dioxoisoindol-2-yl)methyl]-13,17-bis-(4-methylphenyl)sulfonyl-2,5-dithia-13,17-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-7-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 24786647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).