1-benzyl-5-thiomorpholin-4-ylsulfonylindole-2,3-dione

C19H18N2O4S2 — CID 42618277

IUPAC1-benzyl-5-thiomorpholin-4-ylsulfonylindole-2,3-dione
SMILESO=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCSCC3)cc21
InChIInChI=1S/C19H18N2O4S2/c22-18-16-12-15(27(24,25)20-8-10-26-11-9-20)6-7-17(16)21(19(18)23)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2
InChIKeyVIDUBXGYLLMUAS-UHFFFAOYSA-N
MW402.50 g/mol
LogP2.15
Rot. Bonds4

About 1-benzyl-5-thiomorpholin-4-ylsulfonylindole-2,3-dione

1-benzyl-5-thiomorpholin-4-ylsulfonylindole-2,3-dione (PubChem CID 42618277) has the molecular formula C19H18N2O4S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 1-benzyl-5-thiomorpholin-4-ylsulfonylindole-2,3-dione.

Molecular Properties

Compound Name1-benzyl-5-thiomorpholin-4-ylsulfonylindole-2,3-dione
PubChem CID42618277
Molecular FormulaC19H18N2O4S2
Molecular Weight402.50 g/mol
Exact Mass402.07
IUPAC Name1-benzyl-5-thiomorpholin-4-ylsulfonylindole-2,3-dione
SMILESO=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCSCC3)cc21
InChIInChI=1S/C19H18N2O4S2/c22-18-16-12-15(27(24,25)20-8-10-26-11-9-20)6-7-17(16)21(19(18)23)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2
InChIKeyVIDUBXGYLLMUAS-UHFFFAOYSA-N
XLogP2.15
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Isatin Sulfonamide 26
CID 9800285
5-[[4-(4-Acetylphenyl)-1-piperazinyl]sulfonyl]-1,3-dihydroindol-2-one
CID 20969430
1H-Indole-2,3-dione, 5-(1-azetidinylsulfonyl)-
CID 9903426
1-[2-(phenylsulfonyl)ethyl]-1H-indole-2,3-dione
CID 8056910
2-(1,2-Dihydro-2-oxo-1-(phenylmethyl)-5-(1-piperidinylsulfonyl)-3H-indol-3-ylidene)propanedinitrile
CID 42618278
2-[(1-Benzyl-2-oxo-5-(thiomorpholinosulfonyl)indolin-3-ylidene]malononitrile
CID 42618284
Isatin sulfonamide, 16a
CID 42618287
5-(Pyrrolidin-1-ylsulfonyl)indoline-2,3-dione
CID 4117381
5-(piperidin-1-ylsulfonyl)-1H-indole-2,3-dione
CID 4117383
1H-Indole-2,3-dione, 5-((4-methyl-1-piperidinyl)sulfonyl)-
CID 4117477
1-Methyl-5-morpholin-4-ylsulfonylindole-2,3-dione
CID 4614896
5-(Azepan-1-ylsulfonyl)-1H-indole-2,3-dione
CID 9839586

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-thiomorpholin-4-ylsulfonylindole-2,3-dione?
The IUPAC name of 1-benzyl-5-thiomorpholin-4-ylsulfonylindole-2,3-dione (CID 42618277) is 1-benzyl-5-thiomorpholin-4-ylsulfonylindole-2,3-dione.
What is the SMILES notation for 1-benzyl-5-thiomorpholin-4-ylsulfonylindole-2,3-dione?
The canonical SMILES for 1-benzyl-5-thiomorpholin-4-ylsulfonylindole-2,3-dione is O=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCSCC3)cc21.
What is the InChIKey of 1-benzyl-5-thiomorpholin-4-ylsulfonylindole-2,3-dione?
The InChIKey is VIDUBXGYLLMUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S2/c22-18-16-12-15(27(24,25)20-8-10-26-11-9-20)6-7-17(16)21(19(18)23)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2.
What are the key properties of 1-benzyl-5-thiomorpholin-4-ylsulfonylindole-2,3-dione?
1-benzyl-5-thiomorpholin-4-ylsulfonylindole-2,3-dione has a molecular weight of 402.50 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-thiomorpholin-4-ylsulfonylindole-2,3-dione is sourced from PubChem (CID 42618277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).