5-bromo-3-(diiodomethyl)-1-(4-methylphenyl)sulfonyl-3-phenylindol-2-one

C22H16BrI2NO3S — CID 102202490

IUPAC5-bromo-3-(diiodomethyl)-1-(4-methylphenyl)sulfonyl-3-phenylindol-2-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)C(c3ccccc3)(C(I)I)c3cc(Br)ccc32)cc1
InChIInChI=1S/C22H16BrI2NO3S/c1-14-7-10-17(11-8-14)30(28,29)26-19-12-9-16(23)13-18(19)22(20(24)25,21(26)27)15-5-3-2-4-6-15/h2-13,20H,1H3
InChIKeyJXLALDZERSHBKH-UHFFFAOYSA-N
MW708.15 g/mol
LogP5.98
Rot. Bonds4

About 5-bromo-3-(diiodomethyl)-1-(4-methylphenyl)sulfonyl-3-phenylindol-2-one

5-bromo-3-(diiodomethyl)-1-(4-methylphenyl)sulfonyl-3-phenylindol-2-one (PubChem CID 102202490) has the molecular formula C22H16BrI2NO3S and a molecular weight of 708.15 g/mol. Its IUPAC name is 5-bromo-3-(diiodomethyl)-1-(4-methylphenyl)sulfonyl-3-phenylindol-2-one.

Molecular Properties

Compound Name5-bromo-3-(diiodomethyl)-1-(4-methylphenyl)sulfonyl-3-phenylindol-2-one
PubChem CID102202490
Molecular FormulaC22H16BrI2NO3S
Molecular Weight708.15 g/mol
Exact Mass706.81
IUPAC Name5-bromo-3-(diiodomethyl)-1-(4-methylphenyl)sulfonyl-3-phenylindol-2-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)C(c3ccccc3)(C(I)I)c3cc(Br)ccc32)cc1
InChIInChI=1S/C22H16BrI2NO3S/c1-14-7-10-17(11-8-14)30(28,29)26-19-12-9-16(23)13-18(19)22(20(24)25,21(26)27)15-5-3-2-4-6-15/h2-13,20H,1H3
InChIKeyJXLALDZERSHBKH-UHFFFAOYSA-N
XLogP5.98
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.15
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-(benzenesulfonyl)-5-bromo-2-oxo-3-(3-oxobutyl)indol-3-yl] acetate
CID 134820900
2,7-di(carbazol-9-yl)-9,9-dimethyl-10-(4-methylphenyl)sulfonylacridine
CID 134237381
3-bromo-9-(4-methylphenyl)sulfonyl-6-(9-phenylfluoren-9-yl)carbazole
CID 177279524
6-(benzenesulfonyl)-3-bromo-2-methylpyridine;2,7-dibromo-9,9-dimethyl-10H-acridine;2,7-dibromo-9,9-dimethyl-10-(4-methylphenyl)sulfonylacridine;2,7-di(carbazol-9-yl)-9,9-dimethyl-10H-acridine;2,7-di(carbazol-9-yl)-9,9-dimethyl-10-(4-methylphenyl)sulfonylacridine
CID 159501180
[5-bromo-1-(4-bromophenyl)sulfonyl-3-butyl-2-oxoindol-3-yl] acetate
CID 146458776
3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-3-methyl-1-(4-methylphenyl)sulfonylindol-2-one
CID 102140963
1-(benzenesulfonyl)-3-phenyl-3-pyrrolidin-1-ylindol-2-one
CID 154271226
(2S,3R,4S)-3-bromo-1-(4-methylphenyl)sulfonyl-2-phenyl-4-propan-2-ylazetidine
CID 101070988
5-ethyl-1-(4-methylphenyl)sulfonyl-3,3-diphenylpyrrolidin-2-one
CID 134958502
(3R,4S)-4-cyclopropyl-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-3-phenylazetidin-2-one
CID 101161462
(4S,5R)-5-ethenyl-7-methyl-1-(4-methylphenyl)sulfonyl-4-phenyl-4,5-dihydro-3H-1-benzazepin-2-one
CID 177419334
3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(diiodomethyl)-1-(4-methylphenyl)sulfonyl-3-phenylindol-2-one?
The IUPAC name of 5-bromo-3-(diiodomethyl)-1-(4-methylphenyl)sulfonyl-3-phenylindol-2-one (CID 102202490) is 5-bromo-3-(diiodomethyl)-1-(4-methylphenyl)sulfonyl-3-phenylindol-2-one.
What is the SMILES notation for 5-bromo-3-(diiodomethyl)-1-(4-methylphenyl)sulfonyl-3-phenylindol-2-one?
The canonical SMILES for 5-bromo-3-(diiodomethyl)-1-(4-methylphenyl)sulfonyl-3-phenylindol-2-one is Cc1ccc(S(=O)(=O)N2C(=O)C(c3ccccc3)(C(I)I)c3cc(Br)ccc32)cc1.
What is the InChIKey of 5-bromo-3-(diiodomethyl)-1-(4-methylphenyl)sulfonyl-3-phenylindol-2-one?
The InChIKey is JXLALDZERSHBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrI2NO3S/c1-14-7-10-17(11-8-14)30(28,29)26-19-12-9-16(23)13-18(19)22(20(24)25,21(26)27)15-5-3-2-4-6-15/h2-13,20H,1H3.
What are the key properties of 5-bromo-3-(diiodomethyl)-1-(4-methylphenyl)sulfonyl-3-phenylindol-2-one?
5-bromo-3-(diiodomethyl)-1-(4-methylphenyl)sulfonyl-3-phenylindol-2-one has a molecular weight of 708.15 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(diiodomethyl)-1-(4-methylphenyl)sulfonyl-3-phenylindol-2-one is sourced from PubChem (CID 102202490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).