N-(1,2-dihydroacenaphthylen-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanamide

C25H22N2O5S — CID 24556647

IUPACN-(1,2-dihydroacenaphthylen-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanamide
SMILESCS(=O)(=O)CCC(C(=O)Nc1ccc2c3c(cccc13)CC2)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H22N2O5S/c1-33(31,32)14-13-21(27-24(29)17-6-2-3-7-18(17)25(27)30)23(28)26-20-12-11-16-10-9-15-5-4-8-19(20)22(15)16/h2-8,11-12,21H,9-10,13-14H2,1H3,(H,26,28)
InChIKeyHJUUAUSMQBTVOL-UHFFFAOYSA-N
MW462.53 g/mol
LogP2.98
Rot. Bonds6

About N-(1,2-dihydroacenaphthylen-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanamide

N-(1,2-dihydroacenaphthylen-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanamide (PubChem CID 24556647) has the molecular formula C25H22N2O5S and a molecular weight of 462.53 g/mol. Its IUPAC name is N-(1,2-dihydroacenaphthylen-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanamide.

Molecular Properties

Compound NameN-(1,2-dihydroacenaphthylen-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanamide
PubChem CID24556647
Molecular FormulaC25H22N2O5S
Molecular Weight462.53 g/mol
Exact Mass462.12
IUPAC NameN-(1,2-dihydroacenaphthylen-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanamide
SMILESCS(=O)(=O)CCC(C(=O)Nc1ccc2c3c(cccc13)CC2)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H22N2O5S/c1-33(31,32)14-13-21(27-24(29)17-6-2-3-7-18(17)25(27)30)23(28)26-20-12-11-16-10-9-15-5-4-8-19(20)22(15)16/h2-8,11-12,21H,9-10,13-14H2,1H3,(H,26,28)
InChIKeyHJUUAUSMQBTVOL-UHFFFAOYSA-N
XLogP2.98
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 52.98
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

(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-phenylbutanamide
CID 1218089
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)-4-methylsulfonylbutanamide
CID 7027630
N-(2-chloro-4,5-dimethoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanamide
CID 24684145
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoic acid
CID 604114
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[2-(ethylamino)-2-oxoethyl]-4-methylsulfonylbutanamide
CID 9224977
2-(1,3-dioxoisoindol-2-yl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-methylsulfonylbutanamide
CID 24535373
(4-acetamidophenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
CID 1288394
(4-acetamidophenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
CID 1288393
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-[4-(tetrazol-1-yl)phenyl]butanamide
CID 26705757
N-(1,2-dihydroacenaphthylen-5-yl)-2-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 133229238
(2S)-N-(4-acetamidophenyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 92688818
(2R)-N-(1,2-dihydroacenaphthylen-5-yl)-2-(dimethylamino)-2-phenylacetamide
CID 100565265

Frequently Asked Questions

What is the IUPAC name of N-(1,2-dihydroacenaphthylen-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanamide?
The IUPAC name of N-(1,2-dihydroacenaphthylen-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanamide (CID 24556647) is N-(1,2-dihydroacenaphthylen-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanamide.
What is the SMILES notation for N-(1,2-dihydroacenaphthylen-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanamide?
The canonical SMILES for N-(1,2-dihydroacenaphthylen-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanamide is CS(=O)(=O)CCC(C(=O)Nc1ccc2c3c(cccc13)CC2)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of N-(1,2-dihydroacenaphthylen-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanamide?
The InChIKey is HJUUAUSMQBTVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5S/c1-33(31,32)14-13-21(27-24(29)17-6-2-3-7-18(17)25(27)30)23(28)26-20-12-11-16-10-9-15-5-4-8-19(20)22(15)16/h2-8,11-12,21H,9-10,13-14H2,1H3,(H,26,28).
What are the key properties of N-(1,2-dihydroacenaphthylen-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanamide?
N-(1,2-dihydroacenaphthylen-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanamide has a molecular weight of 462.53 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-dihydroacenaphthylen-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanamide is sourced from PubChem (CID 24556647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).