7,8-dimethoxy-5-[[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]methyl]benzo[e]isoindole-1,3-dione

C27H29N3O6S — CID 91937766

IUPAC7,8-dimethoxy-5-[[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]methyl]benzo[e]isoindole-1,3-dione
SMILESCOc1cc2c(CNC3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)cc3c(c2cc1OC)C(=O)NC3=O
InChIInChI=1S/C27H29N3O6S/c1-16-4-6-19(7-5-16)37(33,34)30-10-8-18(9-11-30)28-15-17-12-22-25(27(32)29-26(22)31)21-14-24(36-3)23(35-2)13-20(17)21/h4-7,12-14,18,28H,8-11,15H2,1-3H3,(H,29,31,32)
InChIKeyZHPCUAUMURSEIS-UHFFFAOYSA-N
MW523.61 g/mol
LogP2.99
Rot. Bonds7

About 7,8-dimethoxy-5-[[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]methyl]benzo[e]isoindole-1,3-dione

7,8-dimethoxy-5-[[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]methyl]benzo[e]isoindole-1,3-dione (PubChem CID 91937766) has the molecular formula C27H29N3O6S and a molecular weight of 523.61 g/mol. Its IUPAC name is 7,8-dimethoxy-5-[[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]methyl]benzo[e]isoindole-1,3-dione.

Molecular Properties

Compound Name7,8-dimethoxy-5-[[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]methyl]benzo[e]isoindole-1,3-dione
PubChem CID91937766
Molecular FormulaC27H29N3O6S
Molecular Weight523.61 g/mol
Exact Mass523.18
IUPAC Name7,8-dimethoxy-5-[[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]methyl]benzo[e]isoindole-1,3-dione
SMILESCOc1cc2c(CNC3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)cc3c(c2cc1OC)C(=O)NC3=O
InChIInChI=1S/C27H29N3O6S/c1-16-4-6-19(7-5-16)37(33,34)30-10-8-18(9-11-30)28-15-17-12-22-25(27(32)29-26(22)31)21-14-24(36-3)23(35-2)13-20(17)21/h4-7,12-14,18,28H,8-11,15H2,1-3H3,(H,29,31,32)
InChIKeyZHPCUAUMURSEIS-UHFFFAOYSA-N
XLogP2.99
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.61
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7,8-dimethoxy-5-[[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]methyl]benzo[e]isoindole-1,3-dione with MolForge

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Related Compounds

7,8-dimethoxy-5-[[[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]methyl]benzo[e]isoindole-1,3-dione
CID 91937770
3,4,5-trimethoxy-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]benzamide
CID 26073704
1-(3,4-dimethoxyphenyl)sulfonyl-N-methylpiperidin-4-amine
CID 119979838
1-(4-methylphenyl)sulfonyl-N-[(1-methylpyrazol-4-yl)methyl]piperidin-4-amine
CID 86772200
N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]methyl]cyclopropanamine
CID 67147532
N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanesulfonamide
CID 17484951
[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 122373730
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 26544552
2-amino-3-methoxy-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanamide
CID 120984521
N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]-1-(4-methylphenyl)sulfonylpiperidin-4-amine
CID 78870604
methyl 4-methoxy-3-[[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]benzoate
CID 166623860
6,7-dimethoxy-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 67100176

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-5-[[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]methyl]benzo[e]isoindole-1,3-dione?
The IUPAC name of 7,8-dimethoxy-5-[[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]methyl]benzo[e]isoindole-1,3-dione (CID 91937766) is 7,8-dimethoxy-5-[[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]methyl]benzo[e]isoindole-1,3-dione.
What is the SMILES notation for 7,8-dimethoxy-5-[[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]methyl]benzo[e]isoindole-1,3-dione?
The canonical SMILES for 7,8-dimethoxy-5-[[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]methyl]benzo[e]isoindole-1,3-dione is COc1cc2c(CNC3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)cc3c(c2cc1OC)C(=O)NC3=O.
What is the InChIKey of 7,8-dimethoxy-5-[[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]methyl]benzo[e]isoindole-1,3-dione?
The InChIKey is ZHPCUAUMURSEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O6S/c1-16-4-6-19(7-5-16)37(33,34)30-10-8-18(9-11-30)28-15-17-12-22-25(27(32)29-26(22)31)21-14-24(36-3)23(35-2)13-20(17)21/h4-7,12-14,18,28H,8-11,15H2,1-3H3,(H,29,31,32).
What are the key properties of 7,8-dimethoxy-5-[[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]methyl]benzo[e]isoindole-1,3-dione?
7,8-dimethoxy-5-[[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]methyl]benzo[e]isoindole-1,3-dione has a molecular weight of 523.61 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-5-[[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]methyl]benzo[e]isoindole-1,3-dione is sourced from PubChem (CID 91937766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).