3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)propanamide

C23H29N3O5S — CID 51512136

IUPAC3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)propanamide
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChIInChI=1S/C23H29N3O5S/c1-16-9-10-17(32(30,31)25-12-5-2-6-13-25)15-20(16)24-21(27)11-14-26-22(28)18-7-3-4-8-19(18)23(26)29/h3-4,9-10,15,18-19H,2,5-8,11-14H2,1H3,(H,24,27)/t18-,19-/m0/s1
InChIKeyKLJHGYYTJRIGKN-OALUTQOASA-N
MW459.57 g/mol
LogP2.45
Rot. Bonds6

About 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)propanamide

3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)propanamide (PubChem CID 51512136) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound Name3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)propanamide
PubChem CID51512136
Molecular FormulaC23H29N3O5S
Molecular Weight459.57 g/mol
Exact Mass459.18
IUPAC Name3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)propanamide
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChIInChI=1S/C23H29N3O5S/c1-16-9-10-17(32(30,31)25-12-5-2-6-13-25)15-20(16)24-21(27)11-14-26-22(28)18-7-3-4-8-19(18)23(26)29/h3-4,9-10,15,18-19H,2,5-8,11-14H2,1H3,(H,24,27)/t18-,19-/m0/s1
InChIKeyKLJHGYYTJRIGKN-OALUTQOASA-N
XLogP2.45
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 52.45
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-(1,3-dioxoisoindol-2-yl)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)propanamide
CID 26775491
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(azepan-1-ylsulfonyl)phenyl]propanamide
CID 19916567
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-dimethylphenyl)propanamide
CID 7987430
3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[5-[(2-methoxyphenyl)sulfamoyl]-2-methylphenyl]propanamide
CID 42908994
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
CID 97012048
(3aR,7aS)-2-[3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 27562873
2-(cyclopentylamino)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 4135329
[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932181
N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-2-piperidin-1-ium-1-ylacetamide
CID 8894842
3-(furan-2-yl)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)propanamide
CID 26524387
2-(2-bicyclo[2.2.1]heptanyl)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 4810865
N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)cyclohexanecarboxamide
CID 18074440

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)propanamide?
The IUPAC name of 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)propanamide (CID 51512136) is 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)propanamide.
What is the SMILES notation for 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)propanamide?
The canonical SMILES for 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)propanamide is Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O.
What is the InChIKey of 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)propanamide?
The InChIKey is KLJHGYYTJRIGKN-OALUTQOASA-N. The full InChI is InChI=1S/C23H29N3O5S/c1-16-9-10-17(32(30,31)25-12-5-2-6-13-25)15-20(16)24-21(27)11-14-26-22(28)18-7-3-4-8-19(18)23(26)29/h3-4,9-10,15,18-19H,2,5-8,11-14H2,1H3,(H,24,27)/t18-,19-/m0/s1.
What are the key properties of 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)propanamide?
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)propanamide has a molecular weight of 459.57 g/mol, XLogP of 2.45, 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-(2-methyl-5-piperidin-1-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 51512136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).