1-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide

C23H28N4O6S — CID 47009647

IUPAC1-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide
SMILESNS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)CCN3C(=O)C4CC=CCC4C3=O)CC2)cc1
InChIInChI=1S/C23H28N4O6S/c24-34(32,33)17-7-5-16(6-8-17)25-21(29)15-9-12-26(13-10-15)20(28)11-14-27-22(30)18-3-1-2-4-19(18)23(27)31/h1-2,5-8,15,18-19H,3-4,9-14H2,(H,25,29)(H2,24,32,33)
InChIKeyPXAQWTSKBNSGOH-UHFFFAOYSA-N
MW488.57 g/mol
LogP0.85
Rot. Bonds6

About 1-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide

1-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide (PubChem CID 47009647) has the molecular formula C23H28N4O6S and a molecular weight of 488.57 g/mol. Its IUPAC name is 1-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide
PubChem CID47009647
Molecular FormulaC23H28N4O6S
Molecular Weight488.57 g/mol
Exact Mass488.17
IUPAC Name1-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide
SMILESNS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)CCN3C(=O)C4CC=CCC4C3=O)CC2)cc1
InChIInChI=1S/C23H28N4O6S/c24-34(32,33)17-7-5-16(6-8-17)25-21(29)15-9-12-26(13-10-15)20(28)11-14-27-22(30)18-3-1-2-4-19(18)23(27)31/h1-2,5-8,15,18-19H,3-4,9-14H2,(H,25,29)(H2,24,32,33)
InChIKeyPXAQWTSKBNSGOH-UHFFFAOYSA-N
XLogP0.85
TPSA146.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-sulfamoylphenyl)-1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]piperidine-4-carboxamide
CID 41446314
N-(4-sulfamoylphenyl)cyclopent-3-ene-1-carboxamide
CID 64766677
N-[1-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]piperidin-4-yl]benzenesulfonamide
CID 41470228
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(azepan-1-ylsulfonyl)phenyl]propanamide
CID 19916567
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methylsulfonylphenyl)propanamide
CID 30826352
1-N-[(2S)-pentan-2-yl]-4-N-(4-sulfamoylphenyl)piperidine-1,4-dicarboxamide
CID 41134383
1-[(1S,2S)-2-methylcyclopropanecarbonyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide
CID 41308321
1-[(1S,2R)-2-methylcyclopropanecarbonyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide
CID 41308319
1-[(E)-3-phenylprop-2-enoyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide
CID 26500394
1-[2-(2-ethylphenoxy)acetyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide
CID 55395932
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(dimethylsulfamoyl)phenyl]propanamide
CID 7918663
1-(furan-2-carbonyl)-N-(4-sulfamoylphenyl)piperidine-4-carboxamide
CID 6497474

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide?
The IUPAC name of 1-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide (CID 47009647) is 1-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide is NS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)CCN3C(=O)C4CC=CCC4C3=O)CC2)cc1.
What is the InChIKey of 1-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide?
The InChIKey is PXAQWTSKBNSGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O6S/c24-34(32,33)17-7-5-16(6-8-17)25-21(29)15-9-12-26(13-10-15)20(28)11-14-27-22(30)18-3-1-2-4-19(18)23(27)31/h1-2,5-8,15,18-19H,3-4,9-14H2,(H,25,29)(H2,24,32,33).
What are the key properties of 1-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide?
1-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide has a molecular weight of 488.57 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 47009647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).