4-amino-2-(3-pyrrolidin-1-ylsulfonylbenzoyl)isoindole-1,3-dione

C19H17N3O5S — CID 2435761

IUPAC4-amino-2-(3-pyrrolidin-1-ylsulfonylbenzoyl)isoindole-1,3-dione
SMILESNc1cccc2c1C(=O)N(C(=O)c1cccc(S(=O)(=O)N3CCCC3)c1)C2=O
InChIInChI=1S/C19H17N3O5S/c20-15-8-4-7-14-16(15)19(25)22(18(14)24)17(23)12-5-3-6-13(11-12)28(26,27)21-9-1-2-10-21/h3-8,11H,1-2,9-10,20H2
InChIKeyCKDUZYIRTCBHLB-UHFFFAOYSA-N
MW399.43 g/mol
LogP1.49
Rot. Bonds3

About 4-amino-2-(3-pyrrolidin-1-ylsulfonylbenzoyl)isoindole-1,3-dione

4-amino-2-(3-pyrrolidin-1-ylsulfonylbenzoyl)isoindole-1,3-dione (PubChem CID 2435761) has the molecular formula C19H17N3O5S and a molecular weight of 399.43 g/mol. Its IUPAC name is 4-amino-2-(3-pyrrolidin-1-ylsulfonylbenzoyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-amino-2-(3-pyrrolidin-1-ylsulfonylbenzoyl)isoindole-1,3-dione
PubChem CID2435761
Molecular FormulaC19H17N3O5S
Molecular Weight399.43 g/mol
Exact Mass399.09
IUPAC Name4-amino-2-(3-pyrrolidin-1-ylsulfonylbenzoyl)isoindole-1,3-dione
SMILESNc1cccc2c1C(=O)N(C(=O)c1cccc(S(=O)(=O)N3CCCC3)c1)C2=O
InChIInChI=1S/C19H17N3O5S/c20-15-8-4-7-14-16(15)19(25)22(18(14)24)17(23)12-5-3-6-13(11-12)28(26,27)21-9-1-2-10-21/h3-8,11H,1-2,9-10,20H2
InChIKeyCKDUZYIRTCBHLB-UHFFFAOYSA-N
XLogP1.49
TPSA117.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 51.49
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-(3-pyrrolidin-1-ylsulfonylbenzoyl)isoindole-1,3-dione?
The IUPAC name of 4-amino-2-(3-pyrrolidin-1-ylsulfonylbenzoyl)isoindole-1,3-dione (CID 2435761) is 4-amino-2-(3-pyrrolidin-1-ylsulfonylbenzoyl)isoindole-1,3-dione.
What is the SMILES notation for 4-amino-2-(3-pyrrolidin-1-ylsulfonylbenzoyl)isoindole-1,3-dione?
The canonical SMILES for 4-amino-2-(3-pyrrolidin-1-ylsulfonylbenzoyl)isoindole-1,3-dione is Nc1cccc2c1C(=O)N(C(=O)c1cccc(S(=O)(=O)N3CCCC3)c1)C2=O.
What is the InChIKey of 4-amino-2-(3-pyrrolidin-1-ylsulfonylbenzoyl)isoindole-1,3-dione?
The InChIKey is CKDUZYIRTCBHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5S/c20-15-8-4-7-14-16(15)19(25)22(18(14)24)17(23)12-5-3-6-13(11-12)28(26,27)21-9-1-2-10-21/h3-8,11H,1-2,9-10,20H2.
What are the key properties of 4-amino-2-(3-pyrrolidin-1-ylsulfonylbenzoyl)isoindole-1,3-dione?
4-amino-2-(3-pyrrolidin-1-ylsulfonylbenzoyl)isoindole-1,3-dione has a molecular weight of 399.43 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3-pyrrolidin-1-ylsulfonylbenzoyl)isoindole-1,3-dione is sourced from PubChem (CID 2435761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).