1-[(4-methylsulfanylphenyl)methyl]-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione

C26H24N2O5S2 — CID 11497112

IUPAC1-[(4-methylsulfanylphenyl)methyl]-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione
SMILESCSc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CC[C@H]4COc4ccccc4)ccc32)cc1
InChIInChI=1S/C26H24N2O5S2/c1-34-21-9-7-18(8-10-21)16-27-24-12-11-22(15-23(24)25(29)26(27)30)35(31,32)28-14-13-19(28)17-33-20-5-3-2-4-6-20/h2-12,15,19H,13-14,16-17H2,1H3/t19-/m0/s1
InChIKeyIEGXKLYPPWABDL-IBGZPJMESA-N
MW508.62 g/mol
LogP3.98
Rot. Bonds8

About 1-[(4-methylsulfanylphenyl)methyl]-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione

1-[(4-methylsulfanylphenyl)methyl]-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione (PubChem CID 11497112) has the molecular formula C26H24N2O5S2 and a molecular weight of 508.62 g/mol. Its IUPAC name is 1-[(4-methylsulfanylphenyl)methyl]-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione.

Molecular Properties

Compound Name1-[(4-methylsulfanylphenyl)methyl]-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione
PubChem CID11497112
Molecular FormulaC26H24N2O5S2
Molecular Weight508.62 g/mol
Exact Mass508.11
IUPAC Name1-[(4-methylsulfanylphenyl)methyl]-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione
SMILESCSc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CC[C@H]4COc4ccccc4)ccc32)cc1
InChIInChI=1S/C26H24N2O5S2/c1-34-21-9-7-18(8-10-21)16-27-24-12-11-22(15-23(24)25(29)26(27)30)35(31,32)28-14-13-19(28)17-33-20-5-3-2-4-6-20/h2-12,15,19H,13-14,16-17H2,1H3/t19-/m0/s1
InChIKeyIEGXKLYPPWABDL-IBGZPJMESA-N
XLogP3.98
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-Methyl-5-(2-phenoxymethyl-pyrrolidine-1-sulfonyl)-1H-indole-2,3-dione
CID 5288850
Isatin Sulfonamide 34
CID 9847835
(S)-1-(4-methoxybenzyl)-5-(2-phenoxymethyl-pyrrolidine-1-sulfonyl)-1H-indole-2,3-dione
CID 9914167
(S)-1-(4-(2-fluoroethoxy)benzyl)-5-(2-(phenoxymethyl)pyrrolidin-1-ylsulfonyl)indoline-2,3-dione
CID 11533935
(S)-1-(4-(2-(4-methylphenylsulfonyloxy)ethoxy)benzyl)-5-[1-(2-methoxymethylpyrrolidinyl)sulfonyl]isatin
CID 11541867
Isatin Sulfonamide 32
CID 9802549
Isatin Sulfonamide 35
CID 9805997
(S)-5-(2-phenoxymethyl-pyrrolidine-1-sulfonyl)-1H-indole-2,3-dione
CID 9821545
Isatin Sulfonamide 33
CID 9913141
(S)-1-benzyl-5-(2-phenoxymethyl-azetidine-1-sulfonyl)-1H-indole-2,3-dione
CID 11496333
(S)-1-methyl-5-(2-phenoxymethyl-azetidine-1-sulfonyl)-1H-indole-2,3-dione
CID 11509289
(S)-1-(4-methylthiobenzyl)-5-(2-phenoxymethyl-pyrrolidine-1-sulfonyl)-1H-indole-2,3-dione
CID 11519268

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylsulfanylphenyl)methyl]-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione?
The IUPAC name of 1-[(4-methylsulfanylphenyl)methyl]-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione (CID 11497112) is 1-[(4-methylsulfanylphenyl)methyl]-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione.
What is the SMILES notation for 1-[(4-methylsulfanylphenyl)methyl]-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione?
The canonical SMILES for 1-[(4-methylsulfanylphenyl)methyl]-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione is CSc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CC[C@H]4COc4ccccc4)ccc32)cc1.
What is the InChIKey of 1-[(4-methylsulfanylphenyl)methyl]-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione?
The InChIKey is IEGXKLYPPWABDL-IBGZPJMESA-N. The full InChI is InChI=1S/C26H24N2O5S2/c1-34-21-9-7-18(8-10-21)16-27-24-12-11-22(15-23(24)25(29)26(27)30)35(31,32)28-14-13-19(28)17-33-20-5-3-2-4-6-20/h2-12,15,19H,13-14,16-17H2,1H3/t19-/m0/s1.
What are the key properties of 1-[(4-methylsulfanylphenyl)methyl]-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione?
1-[(4-methylsulfanylphenyl)methyl]-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione has a molecular weight of 508.62 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylsulfanylphenyl)methyl]-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione is sourced from PubChem (CID 11497112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).