[5-chloro-2-(4-methylphenyl)sulfonyl-1,3,3a,4-tetrahydrobenzo[f]isoindol-9-yl]-phenylmethanone

C26H22ClNO3S — CID 118553394

IUPAC[5-chloro-2-(4-methylphenyl)sulfonyl-1,3,3a,4-tetrahydrobenzo[f]isoindol-9-yl]-phenylmethanone
SMILESCc1ccc(S(=O)(=O)N2CC3=C(C(=O)c4ccccc4)c4cccc(Cl)c4CC3C2)cc1
InChIInChI=1S/C26H22ClNO3S/c1-17-10-12-20(13-11-17)32(30,31)28-15-19-14-22-21(8-5-9-24(22)27)25(23(19)16-28)26(29)18-6-3-2-4-7-18/h2-13,19H,14-16H2,1H3
InChIKeyHWUBLKNTMYVWIM-UHFFFAOYSA-N
MW463.99 g/mol
LogP5.16
Rot. Bonds4

About [5-chloro-2-(4-methylphenyl)sulfonyl-1,3,3a,4-tetrahydrobenzo[f]isoindol-9-yl]-phenylmethanone

[5-chloro-2-(4-methylphenyl)sulfonyl-1,3,3a,4-tetrahydrobenzo[f]isoindol-9-yl]-phenylmethanone (PubChem CID 118553394) has the molecular formula C26H22ClNO3S and a molecular weight of 463.99 g/mol. Its IUPAC name is [5-chloro-2-(4-methylphenyl)sulfonyl-1,3,3a,4-tetrahydrobenzo[f]isoindol-9-yl]-phenylmethanone.

Molecular Properties

Compound Name[5-chloro-2-(4-methylphenyl)sulfonyl-1,3,3a,4-tetrahydrobenzo[f]isoindol-9-yl]-phenylmethanone
PubChem CID118553394
Molecular FormulaC26H22ClNO3S
Molecular Weight463.99 g/mol
Exact Mass463.10
IUPAC Name[5-chloro-2-(4-methylphenyl)sulfonyl-1,3,3a,4-tetrahydrobenzo[f]isoindol-9-yl]-phenylmethanone
SMILESCc1ccc(S(=O)(=O)N2CC3=C(C(=O)c4ccccc4)c4cccc(Cl)c4CC3C2)cc1
InChIInChI=1S/C26H22ClNO3S/c1-17-10-12-20(13-11-17)32(30,31)28-15-19-14-22-21(8-5-9-24(22)27)25(23(19)16-28)26(29)18-6-3-2-4-7-18/h2-13,19H,14-16H2,1H3
InChIKeyHWUBLKNTMYVWIM-UHFFFAOYSA-N
XLogP5.16
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.99
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [5-chloro-2-(4-methylphenyl)sulfonyl-1,3,3a,4-tetrahydrobenzo[f]isoindol-9-yl]-phenylmethanone with MolForge

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Related Compounds

2-(4-methylphenyl)sulfonyl-4-phenyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11783164
(2E)-2-[(4S)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-1,2-diphenylethanone
CID 155930859
[(1S,5R,6S,7R)-7-benzoyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-phenylmethanone
CID 11167059
N-(2-benzoyl-4-chlorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863407
4-(3-chloro-2-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 20511849
[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 177385222
[(4E)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 11450753
(1E,8E)-6,13-bis-(4-methylphenyl)sulfonyl-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1,8-diene
CID 12983128
(2S)-2-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridine
CID 71663240
4-benzhydrylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 25147239
(3Z)-3-benzylidene-4-ethyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 135001201
(6aR)-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 10869583

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-(4-methylphenyl)sulfonyl-1,3,3a,4-tetrahydrobenzo[f]isoindol-9-yl]-phenylmethanone?
The IUPAC name of [5-chloro-2-(4-methylphenyl)sulfonyl-1,3,3a,4-tetrahydrobenzo[f]isoindol-9-yl]-phenylmethanone (CID 118553394) is [5-chloro-2-(4-methylphenyl)sulfonyl-1,3,3a,4-tetrahydrobenzo[f]isoindol-9-yl]-phenylmethanone.
What is the SMILES notation for [5-chloro-2-(4-methylphenyl)sulfonyl-1,3,3a,4-tetrahydrobenzo[f]isoindol-9-yl]-phenylmethanone?
The canonical SMILES for [5-chloro-2-(4-methylphenyl)sulfonyl-1,3,3a,4-tetrahydrobenzo[f]isoindol-9-yl]-phenylmethanone is Cc1ccc(S(=O)(=O)N2CC3=C(C(=O)c4ccccc4)c4cccc(Cl)c4CC3C2)cc1.
What is the InChIKey of [5-chloro-2-(4-methylphenyl)sulfonyl-1,3,3a,4-tetrahydrobenzo[f]isoindol-9-yl]-phenylmethanone?
The InChIKey is HWUBLKNTMYVWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClNO3S/c1-17-10-12-20(13-11-17)32(30,31)28-15-19-14-22-21(8-5-9-24(22)27)25(23(19)16-28)26(29)18-6-3-2-4-7-18/h2-13,19H,14-16H2,1H3.
What are the key properties of [5-chloro-2-(4-methylphenyl)sulfonyl-1,3,3a,4-tetrahydrobenzo[f]isoindol-9-yl]-phenylmethanone?
[5-chloro-2-(4-methylphenyl)sulfonyl-1,3,3a,4-tetrahydrobenzo[f]isoindol-9-yl]-phenylmethanone has a molecular weight of 463.99 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-(4-methylphenyl)sulfonyl-1,3,3a,4-tetrahydrobenzo[f]isoindol-9-yl]-phenylmethanone is sourced from PubChem (CID 118553394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).