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

C20H24Cl2FN3O4S — CID 70478439

IUPAC6-chloro-2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-5-sulfonamide;hydrate;hydrochloride
SMILESCl.NS(=O)(=O)c1cc2c(cc1Cl)CN(C1CCN(Cc3ccc(F)cc3)CC1)C2=O.O
InChIInChI=1S/C20H21ClFN3O3S.ClH.H2O/c21-18-9-14-12-25(20(26)17(14)10-19(18)29(23,27)28)16-5-7-24(8-6-16)11-13-1-3-15(22)4-2-13;;/h1-4,9-10,16H,5-8,11-12H2,(H2,23,27,28);1H;1H2
InChIKeyARYJDDVYRPJENG-UHFFFAOYSA-N
MW492.40 g/mol
LogP2.34
Rot. Bonds4

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

6-chloro-2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-5-sulfonamide;hydrate;hydrochloride (PubChem CID 70478439) has the molecular formula C20H24Cl2FN3O4S and a molecular weight of 492.40 g/mol. Its IUPAC name is 6-chloro-2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-5-sulfonamide;hydrate;hydrochloride.

Molecular Properties

Compound Name6-chloro-2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-5-sulfonamide;hydrate;hydrochloride
PubChem CID70478439
Molecular FormulaC20H24Cl2FN3O4S
Molecular Weight492.40 g/mol
Exact Mass491.08
IUPAC Name6-chloro-2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-5-sulfonamide;hydrate;hydrochloride
SMILESCl.NS(=O)(=O)c1cc2c(cc1Cl)CN(C1CCN(Cc3ccc(F)cc3)CC1)C2=O.O
InChIInChI=1S/C20H21ClFN3O3S.ClH.H2O/c21-18-9-14-12-25(20(26)17(14)10-19(18)29(23,27)28)16-5-7-24(8-6-16)11-13-1-3-15(22)4-2-13;;/h1-4,9-10,16H,5-8,11-12H2,(H2,23,27,28);1H;1H2
InChIKeyARYJDDVYRPJENG-UHFFFAOYSA-N
XLogP2.34
TPSA115.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.40
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-5-sulfonamide;hydrate;hydrochloride?
The IUPAC name of 6-chloro-2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-5-sulfonamide;hydrate;hydrochloride (CID 70478439) is 6-chloro-2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-5-sulfonamide;hydrate;hydrochloride.
What is the SMILES notation for 6-chloro-2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-5-sulfonamide;hydrate;hydrochloride?
The canonical SMILES for 6-chloro-2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-5-sulfonamide;hydrate;hydrochloride is Cl.NS(=O)(=O)c1cc2c(cc1Cl)CN(C1CCN(Cc3ccc(F)cc3)CC1)C2=O.O.
What is the InChIKey of 6-chloro-2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-5-sulfonamide;hydrate;hydrochloride?
The InChIKey is ARYJDDVYRPJENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN3O3S.ClH.H2O/c21-18-9-14-12-25(20(26)17(14)10-19(18)29(23,27)28)16-5-7-24(8-6-16)11-13-1-3-15(22)4-2-13;;/h1-4,9-10,16H,5-8,11-12H2,(H2,23,27,28);1H;1H2.
What are the key properties of 6-chloro-2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-5-sulfonamide;hydrate;hydrochloride?
6-chloro-2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-5-sulfonamide;hydrate;hydrochloride has a molecular weight of 492.40 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-5-sulfonamide;hydrate;hydrochloride is sourced from PubChem (CID 70478439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).