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

C19H18N2O5S — CID 11509289

IUPAC1-methyl-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione
SMILESCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)ccc21
InChIInChI=1S/C19H18N2O5S/c1-20-17-8-7-15(11-16(17)18(22)19(20)23)27(24,25)21-10-9-13(21)12-26-14-5-3-2-4-6-14/h2-8,11,13H,9-10,12H2,1H3/t13-/m0/s1
InChIKeyFATMLWUGEBQNST-ZDUSSCGKSA-N
MW386.43 g/mol
LogP1.69
Rot. Bonds5

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

1-methyl-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione (PubChem CID 11509289) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is 1-methyl-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione.

Molecular Properties

Compound Name1-methyl-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione
PubChem CID11509289
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Name1-methyl-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione
SMILESCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)ccc21
InChIInChI=1S/C19H18N2O5S/c1-20-17-8-7-15(11-16(17)18(22)19(20)23)27(24,25)21-10-9-13(21)12-26-14-5-3-2-4-6-14/h2-8,11,13H,9-10,12H2,1H3/t13-/m0/s1
InChIKeyFATMLWUGEBQNST-ZDUSSCGKSA-N
XLogP1.69
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione?
The IUPAC name of 1-methyl-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione (CID 11509289) is 1-methyl-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione.
What is the SMILES notation for 1-methyl-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione?
The canonical SMILES for 1-methyl-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione is CN1C(=O)C(=O)c2cc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)ccc21.
What is the InChIKey of 1-methyl-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione?
The InChIKey is FATMLWUGEBQNST-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H18N2O5S/c1-20-17-8-7-15(11-16(17)18(22)19(20)23)27(24,25)21-10-9-13(21)12-26-14-5-3-2-4-6-14/h2-8,11,13H,9-10,12H2,1H3/t13-/m0/s1.
What are the key properties of 1-methyl-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione?
1-methyl-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione has a molecular weight of 386.43 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[(2S)-2-(phenoxymethyl)azetidin-1-yl]sulfonylindole-2,3-dione is sourced from PubChem (CID 11509289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).