2-[3-[4-(benzenesulfonyl)piperazin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C21H27N3O5S — CID 24979859

IUPAC2-[3-[4-(benzenesulfonyl)piperazin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C(CCN1C(=O)C2CCCCC2C1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H27N3O5S/c25-19(10-11-24-20(26)17-8-4-5-9-18(17)21(24)27)22-12-14-23(15-13-22)30(28,29)16-6-2-1-3-7-16/h1-3,6-7,17-18H,4-5,8-15H2
InChIKeyLZBMBVHWTTYJOZ-UHFFFAOYSA-N
MW433.53 g/mol
LogP1.08
Rot. Bonds5

About 2-[3-[4-(benzenesulfonyl)piperazin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[3-[4-(benzenesulfonyl)piperazin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 24979859) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is 2-[3-[4-(benzenesulfonyl)piperazin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-(benzenesulfonyl)piperazin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID24979859
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC Name2-[3-[4-(benzenesulfonyl)piperazin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C(CCN1C(=O)C2CCCCC2C1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H27N3O5S/c25-19(10-11-24-20(26)17-8-4-5-9-18(17)21(24)27)22-12-14-23(15-13-22)30(28,29)16-6-2-1-3-7-16/h1-3,6-7,17-18H,4-5,8-15H2
InChIKeyLZBMBVHWTTYJOZ-UHFFFAOYSA-N
XLogP1.08
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(benzenesulfonyl)piperazin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[3-[4-(benzenesulfonyl)piperazin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 24979859) is 2-[3-[4-(benzenesulfonyl)piperazin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[3-[4-(benzenesulfonyl)piperazin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[3-[4-(benzenesulfonyl)piperazin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C(CCN1C(=O)C2CCCCC2C1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 2-[3-[4-(benzenesulfonyl)piperazin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is LZBMBVHWTTYJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S/c25-19(10-11-24-20(26)17-8-4-5-9-18(17)21(24)27)22-12-14-23(15-13-22)30(28,29)16-6-2-1-3-7-16/h1-3,6-7,17-18H,4-5,8-15H2.
What are the key properties of 2-[3-[4-(benzenesulfonyl)piperazin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[3-[4-(benzenesulfonyl)piperazin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 433.53 g/mol, XLogP of 1.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(benzenesulfonyl)piperazin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 24979859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).