2-butyl-1,3-dioxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)isoindole-5-carboxamide

C23H25N3O5S — CID 5135886

IUPAC2-butyl-1,3-dioxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)isoindole-5-carboxamide
SMILESCCCCN1C(=O)c2ccc(C(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)cc2C1=O
InChIInChI=1S/C23H25N3O5S/c1-2-3-13-26-22(28)19-10-9-16(14-20(19)23(26)29)21(27)24-17-7-6-8-18(15-17)32(30,31)25-11-4-5-12-25/h6-10,14-15H,2-5,11-13H2,1H3,(H,24,27)
InChIKeyKYUBHEDIIPNSIY-UHFFFAOYSA-N
MW455.54 g/mol
LogP3.12
Rot. Bonds7

About 2-butyl-1,3-dioxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)isoindole-5-carboxamide

2-butyl-1,3-dioxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)isoindole-5-carboxamide (PubChem CID 5135886) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is 2-butyl-1,3-dioxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)isoindole-5-carboxamide.

Molecular Properties

Compound Name2-butyl-1,3-dioxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)isoindole-5-carboxamide
PubChem CID5135886
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC Name2-butyl-1,3-dioxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)isoindole-5-carboxamide
SMILESCCCCN1C(=O)c2ccc(C(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)cc2C1=O
InChIInChI=1S/C23H25N3O5S/c1-2-3-13-26-22(28)19-10-9-16(14-20(19)23(26)29)21(27)24-17-7-6-8-18(15-17)32(30,31)25-11-4-5-12-25/h6-10,14-15H,2-5,11-13H2,1H3,(H,24,27)
InChIKeyKYUBHEDIIPNSIY-UHFFFAOYSA-N
XLogP3.12
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.12
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-butyl-1,3-dioxo-N-(4-piperidin-1-ylsulfonylphenyl)isoindole-5-carboxamide
CID 26252592
2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 18205489
2-butyl-1,3-dioxo-N-[4-(phenylsulfamoyl)phenyl]isoindole-5-carboxamide
CID 24638088
4-(1,3-dioxoisoindol-2-yl)-N-(3-piperidin-1-ylsulfonylphenyl)butanamide
CID 31009302
2-butyl-N-(1-methylpyrazol-4-yl)-1,3-dioxoisoindole-5-carboxamide
CID 32603541
N-[3-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzamide
CID 7929786
2-butyl-N-(3,5-dichlorophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 3900197
3-(azepan-1-ylsulfonyl)-N-(3-methylsulfonylphenyl)benzamide
CID 26722877
N-(3-piperidin-1-ylsulfonylphenyl)pentanamide
CID 8883555
N-(3-acetylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2711494
N-(3-piperidin-1-ylsulfonylphenyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 166192033
1-butyl-3-(3-piperidin-1-ylsulfonylphenyl)urea
CID 134062778

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1,3-dioxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)isoindole-5-carboxamide?
The IUPAC name of 2-butyl-1,3-dioxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)isoindole-5-carboxamide (CID 5135886) is 2-butyl-1,3-dioxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)isoindole-5-carboxamide.
What is the SMILES notation for 2-butyl-1,3-dioxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)isoindole-5-carboxamide?
The canonical SMILES for 2-butyl-1,3-dioxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)isoindole-5-carboxamide is CCCCN1C(=O)c2ccc(C(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)cc2C1=O.
What is the InChIKey of 2-butyl-1,3-dioxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)isoindole-5-carboxamide?
The InChIKey is KYUBHEDIIPNSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-2-3-13-26-22(28)19-10-9-16(14-20(19)23(26)29)21(27)24-17-7-6-8-18(15-17)32(30,31)25-11-4-5-12-25/h6-10,14-15H,2-5,11-13H2,1H3,(H,24,27).
What are the key properties of 2-butyl-1,3-dioxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)isoindole-5-carboxamide?
2-butyl-1,3-dioxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)isoindole-5-carboxamide has a molecular weight of 455.54 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1,3-dioxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)isoindole-5-carboxamide is sourced from PubChem (CID 5135886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).