2-[3-(4-benzoylpiperazin-1-yl)propyl]-6-chloro-3-oxo-1H-isoindole-5-sulfonamide;hydrate;hydrochloride

C22H28Cl2N4O5S — CID 23323516

IUPAC2-[3-(4-benzoylpiperazin-1-yl)propyl]-6-chloro-3-oxo-1H-isoindole-5-sulfonamide;hydrate;hydrochloride
SMILESCl.NS(=O)(=O)c1cc2c(cc1Cl)CN(CCCN1CCN(C(=O)c3ccccc3)CC1)C2=O.O
InChIInChI=1S/C22H25ClN4O4S.ClH.H2O/c23-19-13-17-15-27(22(29)18(17)14-20(19)32(24,30)31)8-4-7-25-9-11-26(12-10-25)21(28)16-5-2-1-3-6-16;;/h1-3,5-6,13-14H,4,7-12,15H2,(H2,24,30,31);1H;1H2
InChIKeyITGBQICMSMSREH-UHFFFAOYSA-N
MW531.46 g/mol
LogP1.39
Rot. Bonds6

About 2-[3-(4-benzoylpiperazin-1-yl)propyl]-6-chloro-3-oxo-1H-isoindole-5-sulfonamide;hydrate;hydrochloride

2-[3-(4-benzoylpiperazin-1-yl)propyl]-6-chloro-3-oxo-1H-isoindole-5-sulfonamide;hydrate;hydrochloride (PubChem CID 23323516) has the molecular formula C22H28Cl2N4O5S and a molecular weight of 531.46 g/mol. Its IUPAC name is 2-[3-(4-benzoylpiperazin-1-yl)propyl]-6-chloro-3-oxo-1H-isoindole-5-sulfonamide;hydrate;hydrochloride.

Molecular Properties

Compound Name2-[3-(4-benzoylpiperazin-1-yl)propyl]-6-chloro-3-oxo-1H-isoindole-5-sulfonamide;hydrate;hydrochloride
PubChem CID23323516
Molecular FormulaC22H28Cl2N4O5S
Molecular Weight531.46 g/mol
Exact Mass530.12
IUPAC Name2-[3-(4-benzoylpiperazin-1-yl)propyl]-6-chloro-3-oxo-1H-isoindole-5-sulfonamide;hydrate;hydrochloride
SMILESCl.NS(=O)(=O)c1cc2c(cc1Cl)CN(CCCN1CCN(C(=O)c3ccccc3)CC1)C2=O.O
InChIInChI=1S/C22H25ClN4O4S.ClH.H2O/c23-19-13-17-15-27(22(29)18(17)14-20(19)32(24,30)31)8-4-7-25-9-11-26(12-10-25)21(28)16-5-2-1-3-6-16;;/h1-3,5-6,13-14H,4,7-12,15H2,(H2,24,30,31);1H;1H2
InChIKeyITGBQICMSMSREH-UHFFFAOYSA-N
XLogP1.39
TPSA135.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.46
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-(4-benzoylpiperazin-1-yl)propyl]-6-chloro-3-oxo-1H-isoindole-5-sulfonamide;hydrate;hydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-benzoylpiperazin-1-yl)propyl]-6-chloro-3-oxo-1H-isoindole-5-sulfonamide;hydrate;hydrochloride?
The IUPAC name of 2-[3-(4-benzoylpiperazin-1-yl)propyl]-6-chloro-3-oxo-1H-isoindole-5-sulfonamide;hydrate;hydrochloride (CID 23323516) is 2-[3-(4-benzoylpiperazin-1-yl)propyl]-6-chloro-3-oxo-1H-isoindole-5-sulfonamide;hydrate;hydrochloride.
What is the SMILES notation for 2-[3-(4-benzoylpiperazin-1-yl)propyl]-6-chloro-3-oxo-1H-isoindole-5-sulfonamide;hydrate;hydrochloride?
The canonical SMILES for 2-[3-(4-benzoylpiperazin-1-yl)propyl]-6-chloro-3-oxo-1H-isoindole-5-sulfonamide;hydrate;hydrochloride is Cl.NS(=O)(=O)c1cc2c(cc1Cl)CN(CCCN1CCN(C(=O)c3ccccc3)CC1)C2=O.O.
What is the InChIKey of 2-[3-(4-benzoylpiperazin-1-yl)propyl]-6-chloro-3-oxo-1H-isoindole-5-sulfonamide;hydrate;hydrochloride?
The InChIKey is ITGBQICMSMSREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O4S.ClH.H2O/c23-19-13-17-15-27(22(29)18(17)14-20(19)32(24,30)31)8-4-7-25-9-11-26(12-10-25)21(28)16-5-2-1-3-6-16;;/h1-3,5-6,13-14H,4,7-12,15H2,(H2,24,30,31);1H;1H2.
What are the key properties of 2-[3-(4-benzoylpiperazin-1-yl)propyl]-6-chloro-3-oxo-1H-isoindole-5-sulfonamide;hydrate;hydrochloride?
2-[3-(4-benzoylpiperazin-1-yl)propyl]-6-chloro-3-oxo-1H-isoindole-5-sulfonamide;hydrate;hydrochloride has a molecular weight of 531.46 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-benzoylpiperazin-1-yl)propyl]-6-chloro-3-oxo-1H-isoindole-5-sulfonamide;hydrate;hydrochloride is sourced from PubChem (CID 23323516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).