2-(2,5-dimethylphenyl)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-1,3-dioxoisoindole-5-carboxamide

C29H29N3O5S — CID 3639161

IUPAC2-(2,5-dimethylphenyl)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCc1ccc(C)c(N2C(=O)c3ccc(C(=O)Nc4cc(S(=O)(=O)N5CCCCC5)ccc4C)cc3C2=O)c1
InChIInChI=1S/C29H29N3O5S/c1-18-7-8-20(3)26(15-18)32-28(34)23-12-10-21(16-24(23)29(32)35)27(33)30-25-17-22(11-9-19(25)2)38(36,37)31-13-5-4-6-14-31/h7-12,15-17H,4-6,13-14H2,1-3H3,(H,30,33)
InChIKeyAHTMATRUAKMECK-UHFFFAOYSA-N
MW531.63 g/mol
LogP4.84
Rot. Bonds5

About 2-(2,5-dimethylphenyl)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-1,3-dioxoisoindole-5-carboxamide

2-(2,5-dimethylphenyl)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-1,3-dioxoisoindole-5-carboxamide (PubChem CID 3639161) has the molecular formula C29H29N3O5S and a molecular weight of 531.63 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-1,3-dioxoisoindole-5-carboxamide
PubChem CID3639161
Molecular FormulaC29H29N3O5S
Molecular Weight531.63 g/mol
Exact Mass531.18
IUPAC Name2-(2,5-dimethylphenyl)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCc1ccc(C)c(N2C(=O)c3ccc(C(=O)Nc4cc(S(=O)(=O)N5CCCCC5)ccc4C)cc3C2=O)c1
InChIInChI=1S/C29H29N3O5S/c1-18-7-8-20(3)26(15-18)32-28(34)23-12-10-21(16-24(23)29(32)35)27(33)30-25-17-22(11-9-19(25)2)38(36,37)31-13-5-4-6-14-31/h7-12,15-17H,4-6,13-14H2,1-3H3,(H,30,33)
InChIKeyAHTMATRUAKMECK-UHFFFAOYSA-N
XLogP4.84
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.63
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-dimethylphenyl)-5-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]isoindole-1,3-dione
CID 4850262
N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-4-methylsulfonylbenzamide
CID 18284846
methyl 4-[(2-methyl-5-piperidin-1-ylsulfonylphenyl)carbamoyl]benzoate
CID 7695652
N-(2,4-dichlorophenyl)-2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 26720485
4-(dimethylsulfamoyl)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)benzamide
CID 4852363
4-methyl-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)benzamide
CID 26520994
2-(2,5-dimethylphenyl)-N-[2-(dimethylsulfamoyl)phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 55985232
N-(2,5-difluorophenyl)-2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 26360335
4-chloro-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide
CID 4796819
2-methyl-N-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 55329357
N-(2,3-dihydro-1H-inden-5-yl)-2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 40706621
3-cyano-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)benzamide
CID 40602464

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of 2-(2,5-dimethylphenyl)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-1,3-dioxoisoindole-5-carboxamide (CID 3639161) is 2-(2,5-dimethylphenyl)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for 2-(2,5-dimethylphenyl)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for 2-(2,5-dimethylphenyl)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-1,3-dioxoisoindole-5-carboxamide is Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)Nc4cc(S(=O)(=O)N5CCCCC5)ccc4C)cc3C2=O)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is AHTMATRUAKMECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O5S/c1-18-7-8-20(3)26(15-18)32-28(34)23-12-10-21(16-24(23)29(32)35)27(33)30-25-17-22(11-9-19(25)2)38(36,37)31-13-5-4-6-14-31/h7-12,15-17H,4-6,13-14H2,1-3H3,(H,30,33).
What are the key properties of 2-(2,5-dimethylphenyl)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-1,3-dioxoisoindole-5-carboxamide?
2-(2,5-dimethylphenyl)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 531.63 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 3639161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).