3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(dimethylsulfamoyl)phenyl]propanamide

C19H23N3O5S — CID 7918663

IUPAC3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(dimethylsulfamoyl)phenyl]propanamide
SMILESCN(C)S(=O)(=O)c1ccc(NC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1
InChIInChI=1S/C19H23N3O5S/c1-21(2)28(26,27)14-9-7-13(8-10-14)20-17(23)11-12-22-18(24)15-5-3-4-6-16(15)19(22)25/h3-4,7-10,15-16H,5-6,11-12H2,1-2H3,(H,20,23)/t15-,16-/m0/s1
InChIKeyQTRSAYNIAOIYMG-HOTGVXAUSA-N
MW405.48 g/mol
LogP1.22
Rot. Bonds6

About 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(dimethylsulfamoyl)phenyl]propanamide

3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(dimethylsulfamoyl)phenyl]propanamide (PubChem CID 7918663) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(dimethylsulfamoyl)phenyl]propanamide.

Molecular Properties

Compound Name3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(dimethylsulfamoyl)phenyl]propanamide
PubChem CID7918663
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC Name3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(dimethylsulfamoyl)phenyl]propanamide
SMILESCN(C)S(=O)(=O)c1ccc(NC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1
InChIInChI=1S/C19H23N3O5S/c1-21(2)28(26,27)14-9-7-13(8-10-14)20-17(23)11-12-22-18(24)15-5-3-4-6-16(15)19(22)25/h3-4,7-10,15-16H,5-6,11-12H2,1-2H3,(H,20,23)/t15-,16-/m0/s1
InChIKeyQTRSAYNIAOIYMG-HOTGVXAUSA-N
XLogP1.22
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]propanamide
CID 124808882
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methylsulfonylphenyl)propanamide
CID 30826352
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-chlorophenyl)propanamide
CID 8815654
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 92676154
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylphenyl)propanamide
CID 7926043
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-(diethylsulfamoyl)-4-methylphenyl]propanamide
CID 98307099
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-methylsulfonylphenyl)propanamide
CID 9111820
ethyl 4-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoylamino]benzoate
CID 4826489
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenyldiazenylphenyl)propanamide
CID 7927098
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,5-dimethylphenyl)propanamide
CID 8815572
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-bromophenoxy)phenyl]propanamide
CID 51512137

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(dimethylsulfamoyl)phenyl]propanamide?
The IUPAC name of 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(dimethylsulfamoyl)phenyl]propanamide (CID 7918663) is 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(dimethylsulfamoyl)phenyl]propanamide.
What is the SMILES notation for 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(dimethylsulfamoyl)phenyl]propanamide?
The canonical SMILES for 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(dimethylsulfamoyl)phenyl]propanamide is CN(C)S(=O)(=O)c1ccc(NC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1.
What is the InChIKey of 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(dimethylsulfamoyl)phenyl]propanamide?
The InChIKey is QTRSAYNIAOIYMG-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-21(2)28(26,27)14-9-7-13(8-10-14)20-17(23)11-12-22-18(24)15-5-3-4-6-16(15)19(22)25/h3-4,7-10,15-16H,5-6,11-12H2,1-2H3,(H,20,23)/t15-,16-/m0/s1.
What are the key properties of 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(dimethylsulfamoyl)phenyl]propanamide?
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(dimethylsulfamoyl)phenyl]propanamide has a molecular weight of 405.48 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(dimethylsulfamoyl)phenyl]propanamide is sourced from PubChem (CID 7918663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).