2-(1,3-dioxoisoindol-2-yl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-methylsulfonylbutanamide

C25H30N4O5S — CID 24535373

IUPAC2-(1,3-dioxoisoindol-2-yl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-methylsulfonylbutanamide
SMILESCc1cc(NC(=O)C(CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)ccc1N1CCN(C)CC1
InChIInChI=1S/C25H30N4O5S/c1-17-16-18(8-9-21(17)28-13-11-27(2)12-14-28)26-23(30)22(10-15-35(3,33)34)29-24(31)19-6-4-5-7-20(19)25(29)32/h4-9,16,22H,10-15H2,1-3H3,(H,26,30)
InChIKeyWDYKXYBVUDEVCR-UHFFFAOYSA-N
MW498.61 g/mol
LogP1.78
Rot. Bonds7

About 2-(1,3-dioxoisoindol-2-yl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-methylsulfonylbutanamide

2-(1,3-dioxoisoindol-2-yl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-methylsulfonylbutanamide (PubChem CID 24535373) has the molecular formula C25H30N4O5S and a molecular weight of 498.61 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-methylsulfonylbutanamide.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-methylsulfonylbutanamide
PubChem CID24535373
Molecular FormulaC25H30N4O5S
Molecular Weight498.61 g/mol
Exact Mass498.19
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-methylsulfonylbutanamide
SMILESCc1cc(NC(=O)C(CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)ccc1N1CCN(C)CC1
InChIInChI=1S/C25H30N4O5S/c1-17-16-18(8-9-21(17)28-13-11-27(2)12-14-28)26-23(30)22(10-15-35(3,33)34)29-24(31)19-6-4-5-7-20(19)25(29)32/h4-9,16,22H,10-15H2,1-3H3,(H,26,30)
InChIKeyWDYKXYBVUDEVCR-UHFFFAOYSA-N
XLogP1.78
TPSA107.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-phenylbutanamide
CID 1218089
(2R)-2-(methanesulfonamido)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 95034477
2-(methanesulfonamido)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 47928009
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoic acid
CID 604114
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-[4-(tetrazol-1-yl)phenyl]butanamide
CID 26705757
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)-4-methylsulfonylbutanamide
CID 7027630
N-(1,2-dihydroacenaphthylen-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanamide
CID 24556647
N-(3-chloro-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)hexanamide
CID 2902635
N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-(2-methylphenyl)sulfanylacetamide
CID 39726957
2-(2-chlorophenyl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 24535268
(2S)-N-(4-acetamidophenyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 92688818
N-(2-chloro-4,5-dimethoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanamide
CID 24684145

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-methylsulfonylbutanamide?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-methylsulfonylbutanamide (CID 24535373) is 2-(1,3-dioxoisoindol-2-yl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-methylsulfonylbutanamide.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-methylsulfonylbutanamide?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-methylsulfonylbutanamide is Cc1cc(NC(=O)C(CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)ccc1N1CCN(C)CC1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-methylsulfonylbutanamide?
The InChIKey is WDYKXYBVUDEVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O5S/c1-17-16-18(8-9-21(17)28-13-11-27(2)12-14-28)26-23(30)22(10-15-35(3,33)34)29-24(31)19-6-4-5-7-20(19)25(29)32/h4-9,16,22H,10-15H2,1-3H3,(H,26,30).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-methylsulfonylbutanamide?
2-(1,3-dioxoisoindol-2-yl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-methylsulfonylbutanamide has a molecular weight of 498.61 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-methylsulfonylbutanamide is sourced from PubChem (CID 24535373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).