5-chloro-2-[5-(1-ethylsulfonylpiperidin-4-yl)-3-pyridinyl]-3,3-dimethylisoindol-1-one

C22H26ClN3O3S — CID 86344019

IUPAC5-chloro-2-[5-(1-ethylsulfonylpiperidin-4-yl)-3-pyridinyl]-3,3-dimethylisoindol-1-one
SMILESCCS(=O)(=O)N1CCC(c2cncc(N3C(=O)c4ccc(Cl)cc4C3(C)C)c2)CC1
InChIInChI=1S/C22H26ClN3O3S/c1-4-30(28,29)25-9-7-15(8-10-25)16-11-18(14-24-13-16)26-21(27)19-6-5-17(23)12-20(19)22(26,2)3/h5-6,11-15H,4,7-10H2,1-3H3
InChIKeyDAJSZNXVXQBLHP-UHFFFAOYSA-N
MW447.99 g/mol
LogP4.16
Rot. Bonds4

About 5-chloro-2-[5-(1-ethylsulfonylpiperidin-4-yl)-3-pyridinyl]-3,3-dimethylisoindol-1-one

5-chloro-2-[5-(1-ethylsulfonylpiperidin-4-yl)-3-pyridinyl]-3,3-dimethylisoindol-1-one (PubChem CID 86344019) has the molecular formula C22H26ClN3O3S and a molecular weight of 447.99 g/mol. Its IUPAC name is 5-chloro-2-[5-(1-ethylsulfonylpiperidin-4-yl)-3-pyridinyl]-3,3-dimethylisoindol-1-one.

Molecular Properties

Compound Name5-chloro-2-[5-(1-ethylsulfonylpiperidin-4-yl)-3-pyridinyl]-3,3-dimethylisoindol-1-one
PubChem CID86344019
Molecular FormulaC22H26ClN3O3S
Molecular Weight447.99 g/mol
Exact Mass447.14
IUPAC Name5-chloro-2-[5-(1-ethylsulfonylpiperidin-4-yl)-3-pyridinyl]-3,3-dimethylisoindol-1-one
SMILESCCS(=O)(=O)N1CCC(c2cncc(N3C(=O)c4ccc(Cl)cc4C3(C)C)c2)CC1
InChIInChI=1S/C22H26ClN3O3S/c1-4-30(28,29)25-9-7-15(8-10-25)16-11-18(14-24-13-16)26-21(27)19-6-5-17(23)12-20(19)22(26,2)3/h5-6,11-15H,4,7-10H2,1-3H3
InChIKeyDAJSZNXVXQBLHP-UHFFFAOYSA-N
XLogP4.16
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.99
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[5-(1-ethylsulfonylpiperidin-4-yl)-3-pyridinyl]-3,3-dimethylisoindol-1-one?
The IUPAC name of 5-chloro-2-[5-(1-ethylsulfonylpiperidin-4-yl)-3-pyridinyl]-3,3-dimethylisoindol-1-one (CID 86344019) is 5-chloro-2-[5-(1-ethylsulfonylpiperidin-4-yl)-3-pyridinyl]-3,3-dimethylisoindol-1-one.
What is the SMILES notation for 5-chloro-2-[5-(1-ethylsulfonylpiperidin-4-yl)-3-pyridinyl]-3,3-dimethylisoindol-1-one?
The canonical SMILES for 5-chloro-2-[5-(1-ethylsulfonylpiperidin-4-yl)-3-pyridinyl]-3,3-dimethylisoindol-1-one is CCS(=O)(=O)N1CCC(c2cncc(N3C(=O)c4ccc(Cl)cc4C3(C)C)c2)CC1.
What is the InChIKey of 5-chloro-2-[5-(1-ethylsulfonylpiperidin-4-yl)-3-pyridinyl]-3,3-dimethylisoindol-1-one?
The InChIKey is DAJSZNXVXQBLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O3S/c1-4-30(28,29)25-9-7-15(8-10-25)16-11-18(14-24-13-16)26-21(27)19-6-5-17(23)12-20(19)22(26,2)3/h5-6,11-15H,4,7-10H2,1-3H3.
What are the key properties of 5-chloro-2-[5-(1-ethylsulfonylpiperidin-4-yl)-3-pyridinyl]-3,3-dimethylisoindol-1-one?
5-chloro-2-[5-(1-ethylsulfonylpiperidin-4-yl)-3-pyridinyl]-3,3-dimethylisoindol-1-one has a molecular weight of 447.99 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[5-(1-ethylsulfonylpiperidin-4-yl)-3-pyridinyl]-3,3-dimethylisoindol-1-one is sourced from PubChem (CID 86344019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).