4-amino-2-[4-(azepan-1-ylsulfonyl)benzoyl]isoindole-1,3-dione

C21H21N3O5S — CID 2366561

IUPAC4-amino-2-[4-(azepan-1-ylsulfonyl)benzoyl]isoindole-1,3-dione
SMILESNc1cccc2c1C(=O)N(C(=O)c1ccc(S(=O)(=O)N3CCCCCC3)cc1)C2=O
InChIInChI=1S/C21H21N3O5S/c22-17-7-5-6-16-18(17)21(27)24(20(16)26)19(25)14-8-10-15(11-9-14)30(28,29)23-12-3-1-2-4-13-23/h5-11H,1-4,12-13,22H2
InChIKeyPDCYSDOOWIRTJB-UHFFFAOYSA-N
MW427.48 g/mol
LogP2.27
Rot. Bonds3

About 4-amino-2-[4-(azepan-1-ylsulfonyl)benzoyl]isoindole-1,3-dione

4-amino-2-[4-(azepan-1-ylsulfonyl)benzoyl]isoindole-1,3-dione (PubChem CID 2366561) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is 4-amino-2-[4-(azepan-1-ylsulfonyl)benzoyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-amino-2-[4-(azepan-1-ylsulfonyl)benzoyl]isoindole-1,3-dione
PubChem CID2366561
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Name4-amino-2-[4-(azepan-1-ylsulfonyl)benzoyl]isoindole-1,3-dione
SMILESNc1cccc2c1C(=O)N(C(=O)c1ccc(S(=O)(=O)N3CCCCCC3)cc1)C2=O
InChIInChI=1S/C21H21N3O5S/c22-17-7-5-6-16-18(17)21(27)24(20(16)26)19(25)14-8-10-15(11-9-14)30(28,29)23-12-3-1-2-4-13-23/h5-11H,1-4,12-13,22H2
InChIKeyPDCYSDOOWIRTJB-UHFFFAOYSA-N
XLogP2.27
TPSA117.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[4-(azepan-1-ylsulfonyl)benzoyl]isoindole-1,3-dione?
The IUPAC name of 4-amino-2-[4-(azepan-1-ylsulfonyl)benzoyl]isoindole-1,3-dione (CID 2366561) is 4-amino-2-[4-(azepan-1-ylsulfonyl)benzoyl]isoindole-1,3-dione.
What is the SMILES notation for 4-amino-2-[4-(azepan-1-ylsulfonyl)benzoyl]isoindole-1,3-dione?
The canonical SMILES for 4-amino-2-[4-(azepan-1-ylsulfonyl)benzoyl]isoindole-1,3-dione is Nc1cccc2c1C(=O)N(C(=O)c1ccc(S(=O)(=O)N3CCCCCC3)cc1)C2=O.
What is the InChIKey of 4-amino-2-[4-(azepan-1-ylsulfonyl)benzoyl]isoindole-1,3-dione?
The InChIKey is PDCYSDOOWIRTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S/c22-17-7-5-6-16-18(17)21(27)24(20(16)26)19(25)14-8-10-15(11-9-14)30(28,29)23-12-3-1-2-4-13-23/h5-11H,1-4,12-13,22H2.
What are the key properties of 4-amino-2-[4-(azepan-1-ylsulfonyl)benzoyl]isoindole-1,3-dione?
4-amino-2-[4-(azepan-1-ylsulfonyl)benzoyl]isoindole-1,3-dione has a molecular weight of 427.48 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[4-(azepan-1-ylsulfonyl)benzoyl]isoindole-1,3-dione is sourced from PubChem (CID 2366561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).