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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Related Compounds

6-chloro-3-oxo-2-[1-[(4-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-1H-isoindole-5-sulfonamide
CID 13370617
6-chloro-2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-1,3-dioxoisoindole-5-sulfonamide
CID 13370602
6-chloro-2-cyclohexyl-3-oxo-1H-isoindole-5-sulfonyl chloride
CID 134990448
2-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-4-yl]-3H-isoindol-1-one
CID 134788442
1-[1-(benzenesulfonyl)piperidin-4-yl]-3-[(4-fluorophenyl)methyl]imidazolidin-2-one
CID 53083134
1-[(4-fluorophenyl)methyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]imidazolidin-2-one
CID 53083145
2-cyclopropyl-1-oxo-3H-isoindole-5-sulfonamide
CID 174935951
1-[(4-fluorophenyl)methyl]-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]imidazolidin-2-one
CID 53083148
6-chloro-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-5-sulfonamide
CID 13473194
2-[3-(4-benzoylpiperazin-1-yl)propyl]-6-chloro-3-oxo-1H-isoindole-5-sulfonamide;hydrate;hydrochloride
CID 23323516
[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]methanamine;hydrochloride
CID 119963911
1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]pyrazol-3-amine
CID 107109946

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).