2-(1,3-dioxoisoindol-2-yl)-3-phenyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide

C27H25N3O5S — CID 4301086

IUPAC2-(1,3-dioxoisoindol-2-yl)-3-phenyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESO=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H25N3O5S/c31-25(28-20-11-8-12-21(18-20)36(34,35)29-15-6-7-16-29)24(17-19-9-2-1-3-10-19)30-26(32)22-13-4-5-14-23(22)27(30)33/h1-5,8-14,18,24H,6-7,15-17H2,(H,28,31)
InChIKeyRGEQGIDZRCSSGS-UHFFFAOYSA-N
MW503.58 g/mol
LogP3.32
Rot. Bonds7

About 2-(1,3-dioxoisoindol-2-yl)-3-phenyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide

2-(1,3-dioxoisoindol-2-yl)-3-phenyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide (PubChem CID 4301086) has the molecular formula C27H25N3O5S and a molecular weight of 503.58 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-3-phenyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-3-phenyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
PubChem CID4301086
Molecular FormulaC27H25N3O5S
Molecular Weight503.58 g/mol
Exact Mass503.15
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-3-phenyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESO=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H25N3O5S/c31-25(28-20-11-8-12-21(18-20)36(34,35)29-15-6-7-16-29)24(17-19-9-2-1-3-10-19)30-26(32)22-13-4-5-14-23(22)27(30)33/h1-5,8-14,18,24H,6-7,15-17H2,(H,28,31)
InChIKeyRGEQGIDZRCSSGS-UHFFFAOYSA-N
XLogP3.32
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 53.32
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

N-[3-(azepan-1-ylsulfonyl)phenyl]-2-phenylacetamide
CID 4785250
2-bromo-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 62855752
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
CID 16591807
(2R)-N-(3,5-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 1189000
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)-3-phenylpropanamide
CID 55943302
4-(1,3-dioxoisoindol-2-yl)-N-(3-piperidin-1-ylsulfonylphenyl)butanamide
CID 31009302
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-(4-fluorophenyl)-3-phenylpropanamide
CID 1076059
2-benzylsulfanyl-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 7377209
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-phenylpropanamide
CID 1194511
(E)-3-phenyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 7926310
2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(4-piperidin-1-ylsulfonylphenyl)butanamide
CID 3340600
(3R)-3-phenyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 7926305

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-3-phenyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-3-phenyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide (CID 4301086) is 2-(1,3-dioxoisoindol-2-yl)-3-phenyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-3-phenyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-3-phenyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide is O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-3-phenyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The InChIKey is RGEQGIDZRCSSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5S/c31-25(28-20-11-8-12-21(18-20)36(34,35)29-15-6-7-16-29)24(17-19-9-2-1-3-10-19)30-26(32)22-13-4-5-14-23(22)27(30)33/h1-5,8-14,18,24H,6-7,15-17H2,(H,28,31).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-3-phenyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide?
2-(1,3-dioxoisoindol-2-yl)-3-phenyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide has a molecular weight of 503.58 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-3-phenyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 4301086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).