N-[3-(cyclopropylsulfamoyl)phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide

C20H25N3O5S — CID 55477994

IUPACN-[3-(cyclopropylsulfamoyl)phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
SMILESO=C(CCN1C(=O)C2CCCCC2C1=O)Nc1cccc(S(=O)(=O)NC2CC2)c1
InChIInChI=1S/C20H25N3O5S/c24-18(10-11-23-19(25)16-6-1-2-7-17(16)20(23)26)21-14-4-3-5-15(12-14)29(27,28)22-13-8-9-13/h3-5,12-13,16-17,22H,1-2,6-11H2,(H,21,24)
InChIKeyUBFDWLHHWGPBLW-UHFFFAOYSA-N
MW419.50 g/mol
LogP1.63
Rot. Bonds7

About N-[3-(cyclopropylsulfamoyl)phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide

N-[3-(cyclopropylsulfamoyl)phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide (PubChem CID 55477994) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is N-[3-(cyclopropylsulfamoyl)phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-[3-(cyclopropylsulfamoyl)phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
PubChem CID55477994
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC NameN-[3-(cyclopropylsulfamoyl)phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
SMILESO=C(CCN1C(=O)C2CCCCC2C1=O)Nc1cccc(S(=O)(=O)NC2CC2)c1
InChIInChI=1S/C20H25N3O5S/c24-18(10-11-23-19(25)16-6-1-2-7-17(16)20(23)26)21-14-4-3-5-15(12-14)29(27,28)22-13-8-9-13/h3-5,12-13,16-17,22H,1-2,6-11H2,(H,21,24)
InChIKeyUBFDWLHHWGPBLW-UHFFFAOYSA-N
XLogP1.63
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-acetamidophenyl)propanamide
CID 2666380
3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]benzamide
CID 42907943
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-ethylphenyl)propanamide
CID 2591705
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-[(3-chlorophenyl)sulfamoyl]phenyl]propanamide
CID 51515518
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-methylsulfanylphenyl)propanamide
CID 2665766
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-methylsulfanylphenyl)propanamide
CID 2665765
5-chloro-N-[3-(cyclopropylsulfamoyl)phenyl]pentanamide
CID 43347060
5-bromo-N-[3-(cyclopropylsulfamoyl)phenyl]pentanamide
CID 107907884
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]propanamide
CID 56508213
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-methylsulfonylphenyl)propanamide
CID 9111820
N-[3-(cyclopropylsulfamoyl)phenyl]-2-(propan-2-ylamino)acetamide
CID 60718564
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,4-dichlorophenyl)propanamide
CID 8759908

Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclopropylsulfamoyl)phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?
The IUPAC name of N-[3-(cyclopropylsulfamoyl)phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide (CID 55477994) is N-[3-(cyclopropylsulfamoyl)phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide.
What is the SMILES notation for N-[3-(cyclopropylsulfamoyl)phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?
The canonical SMILES for N-[3-(cyclopropylsulfamoyl)phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide is O=C(CCN1C(=O)C2CCCCC2C1=O)Nc1cccc(S(=O)(=O)NC2CC2)c1.
What is the InChIKey of N-[3-(cyclopropylsulfamoyl)phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?
The InChIKey is UBFDWLHHWGPBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S/c24-18(10-11-23-19(25)16-6-1-2-7-17(16)20(23)26)21-14-4-3-5-15(12-14)29(27,28)22-13-8-9-13/h3-5,12-13,16-17,22H,1-2,6-11H2,(H,21,24).
What are the key properties of N-[3-(cyclopropylsulfamoyl)phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?
N-[3-(cyclopropylsulfamoyl)phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide has a molecular weight of 419.50 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclopropylsulfamoyl)phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide is sourced from PubChem (CID 55477994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).