(3aS,7aS)-2-[3-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C21H24ClN3O5S — CID 51571973

IUPAC(3aS,7aS)-2-[3-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C(CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H24ClN3O5S/c22-15-4-3-5-16(14-15)31(29,30)24-12-10-23(11-13-24)19(26)8-9-25-20(27)17-6-1-2-7-18(17)21(25)28/h1-5,14,17-18H,6-13H2/t17-,18-/m0/s1
InChIKeyWDHORHMEILYRMP-ROUUACIJSA-N
MW465.96 g/mol
LogP1.51
Rot. Bonds5

About (3aS,7aS)-2-[3-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aS)-2-[3-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 51571973) has the molecular formula C21H24ClN3O5S and a molecular weight of 465.96 g/mol. Its IUPAC name is (3aS,7aS)-2-[3-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aS)-2-[3-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID51571973
Molecular FormulaC21H24ClN3O5S
Molecular Weight465.96 g/mol
Exact Mass465.11
IUPAC Name(3aS,7aS)-2-[3-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C(CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H24ClN3O5S/c22-15-4-3-5-16(14-15)31(29,30)24-12-10-23(11-13-24)19(26)8-9-25-20(27)17-6-1-2-7-18(17)21(25)28/h1-5,14,17-18H,6-13H2/t17-,18-/m0/s1
InChIKeyWDHORHMEILYRMP-ROUUACIJSA-N
XLogP1.51
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.96
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,7aS)-2-[3-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,7aS)-2-[3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 27562873
(3aR,7aR)-2-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51531176
1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110422603
(3aS,7aS)-2-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51655336
(3aS,7aR)-2-[3-[4-[3-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]piperazin-1-yl]-3-oxopropyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98138120
[5-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-5-oxopentyl]urea
CID 9327013
1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)propan-1-one
CID 17459924
1-[4-(3-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796550
5-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N,N-diethyl-5-oxopentanamide
CID 56520724
1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-fluorophenyl)ethanone
CID 26204806
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-[(3-chlorophenyl)sulfamoyl]phenyl]propanamide
CID 51515518
1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-propylsulfanylethanone
CID 55822268

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[3-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aS)-2-[3-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 51571973) is (3aS,7aS)-2-[3-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aS)-2-[3-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aS)-2-[3-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C(CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of (3aS,7aS)-2-[3-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is WDHORHMEILYRMP-ROUUACIJSA-N. The full InChI is InChI=1S/C21H24ClN3O5S/c22-15-4-3-5-16(14-15)31(29,30)24-12-10-23(11-13-24)19(26)8-9-25-20(27)17-6-1-2-7-18(17)21(25)28/h1-5,14,17-18H,6-13H2/t17-,18-/m0/s1.
What are the key properties of (3aS,7aS)-2-[3-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aS)-2-[3-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 465.96 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[3-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 51571973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).