N-(3-benzylsulfonylpropyl)-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide

C23H26N2O5S — CID 55841426

IUPACN-(3-benzylsulfonylpropyl)-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
SMILESCc1ccc2c(c1)C(=O)N(CCCC(=O)NCCCS(=O)(=O)Cc1ccccc1)C2=O
InChIInChI=1S/C23H26N2O5S/c1-17-10-11-19-20(15-17)23(28)25(22(19)27)13-5-9-21(26)24-12-6-14-31(29,30)16-18-7-3-2-4-8-18/h2-4,7-8,10-11,15H,5-6,9,12-14,16H2,1H3,(H,24,26)
InChIKeyRHAFHHFBBACRCC-UHFFFAOYSA-N
MW442.54 g/mol
LogP2.49
Rot. Bonds10

About N-(3-benzylsulfonylpropyl)-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide

N-(3-benzylsulfonylpropyl)-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide (PubChem CID 55841426) has the molecular formula C23H26N2O5S and a molecular weight of 442.54 g/mol. Its IUPAC name is N-(3-benzylsulfonylpropyl)-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide.

Molecular Properties

Compound NameN-(3-benzylsulfonylpropyl)-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
PubChem CID55841426
Molecular FormulaC23H26N2O5S
Molecular Weight442.54 g/mol
Exact Mass442.16
IUPAC NameN-(3-benzylsulfonylpropyl)-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
SMILESCc1ccc2c(c1)C(=O)N(CCCC(=O)NCCCS(=O)(=O)Cc1ccccc1)C2=O
InChIInChI=1S/C23H26N2O5S/c1-17-10-11-19-20(15-17)23(28)25(22(19)27)13-5-9-21(26)24-12-6-14-31(29,30)16-18-7-3-2-4-8-18/h2-4,7-8,10-11,15H,5-6,9,12-14,16H2,1H3,(H,24,26)
InChIKeyRHAFHHFBBACRCC-UHFFFAOYSA-N
XLogP2.49
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,2-diphenylethyl)-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 27770580
N-[2-(dimethylamino)-2-phenylethyl]-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 51265030
4-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[2-(4-methylphenyl)sulfanylethyl]butanamide
CID 46475036
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 55735354
N-methoxy-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 33101149
N-[(3,5-dimethoxyphenyl)methyl]-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 55577207
N-(3-ethoxypropyl)-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 27680688
4-(5-methyl-1,3-dioxoisoindol-2-yl)-N-pyridin-2-ylbutanamide
CID 51266037
5-[[2-(5-methyl-1,3-dioxoisoindol-2-yl)acetyl]amino]pentanoic acid
CID 119234321
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 46653367
N-(3,4-dimethylphenyl)-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 27167782
N-[(3,4-dimethoxyphenyl)methyl]-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 51192224

Frequently Asked Questions

What is the IUPAC name of N-(3-benzylsulfonylpropyl)-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide?
The IUPAC name of N-(3-benzylsulfonylpropyl)-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide (CID 55841426) is N-(3-benzylsulfonylpropyl)-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide.
What is the SMILES notation for N-(3-benzylsulfonylpropyl)-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide?
The canonical SMILES for N-(3-benzylsulfonylpropyl)-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide is Cc1ccc2c(c1)C(=O)N(CCCC(=O)NCCCS(=O)(=O)Cc1ccccc1)C2=O.
What is the InChIKey of N-(3-benzylsulfonylpropyl)-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide?
The InChIKey is RHAFHHFBBACRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5S/c1-17-10-11-19-20(15-17)23(28)25(22(19)27)13-5-9-21(26)24-12-6-14-31(29,30)16-18-7-3-2-4-8-18/h2-4,7-8,10-11,15H,5-6,9,12-14,16H2,1H3,(H,24,26).
What are the key properties of N-(3-benzylsulfonylpropyl)-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide?
N-(3-benzylsulfonylpropyl)-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide has a molecular weight of 442.54 g/mol, XLogP of 2.49, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzylsulfonylpropyl)-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide is sourced from PubChem (CID 55841426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).