5-chloro-3,3-dimethyl-2-[5-[methyl-(1-methylsulfonylazetidin-3-yl)amino]-3-pyridinyl]isoindol-1-one

C20H23ClN4O3S — CID 86342700

IUPAC5-chloro-3,3-dimethyl-2-[5-[methyl-(1-methylsulfonylazetidin-3-yl)amino]-3-pyridinyl]isoindol-1-one
SMILESCN(c1cncc(N2C(=O)c3ccc(Cl)cc3C2(C)C)c1)C1CN(S(C)(=O)=O)C1
InChIInChI=1S/C20H23ClN4O3S/c1-20(2)18-7-13(21)5-6-17(18)19(26)25(20)15-8-14(9-22-10-15)23(3)16-11-24(12-16)29(4,27)28/h5-10,16H,11-12H2,1-4H3
InChIKeyHUZFGXBGIOLUDH-UHFFFAOYSA-N
MW434.95 g/mol
LogP2.71
Rot. Bonds4

About 5-chloro-3,3-dimethyl-2-[5-[methyl-(1-methylsulfonylazetidin-3-yl)amino]-3-pyridinyl]isoindol-1-one

5-chloro-3,3-dimethyl-2-[5-[methyl-(1-methylsulfonylazetidin-3-yl)amino]-3-pyridinyl]isoindol-1-one (PubChem CID 86342700) has the molecular formula C20H23ClN4O3S and a molecular weight of 434.95 g/mol. Its IUPAC name is 5-chloro-3,3-dimethyl-2-[5-[methyl-(1-methylsulfonylazetidin-3-yl)amino]-3-pyridinyl]isoindol-1-one.

Molecular Properties

Compound Name5-chloro-3,3-dimethyl-2-[5-[methyl-(1-methylsulfonylazetidin-3-yl)amino]-3-pyridinyl]isoindol-1-one
PubChem CID86342700
Molecular FormulaC20H23ClN4O3S
Molecular Weight434.95 g/mol
Exact Mass434.12
IUPAC Name5-chloro-3,3-dimethyl-2-[5-[methyl-(1-methylsulfonylazetidin-3-yl)amino]-3-pyridinyl]isoindol-1-one
SMILESCN(c1cncc(N2C(=O)c3ccc(Cl)cc3C2(C)C)c1)C1CN(S(C)(=O)=O)C1
InChIInChI=1S/C20H23ClN4O3S/c1-20(2)18-7-13(21)5-6-17(18)19(26)25(20)15-8-14(9-22-10-15)23(3)16-11-24(12-16)29(4,27)28/h5-10,16H,11-12H2,1-4H3
InChIKeyHUZFGXBGIOLUDH-UHFFFAOYSA-N
XLogP2.71
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.95
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3,3-dimethyl-2-[5-[methyl-(1-methylsulfonylazetidin-3-yl)amino]-3-pyridinyl]isoindol-1-one?
The IUPAC name of 5-chloro-3,3-dimethyl-2-[5-[methyl-(1-methylsulfonylazetidin-3-yl)amino]-3-pyridinyl]isoindol-1-one (CID 86342700) is 5-chloro-3,3-dimethyl-2-[5-[methyl-(1-methylsulfonylazetidin-3-yl)amino]-3-pyridinyl]isoindol-1-one.
What is the SMILES notation for 5-chloro-3,3-dimethyl-2-[5-[methyl-(1-methylsulfonylazetidin-3-yl)amino]-3-pyridinyl]isoindol-1-one?
The canonical SMILES for 5-chloro-3,3-dimethyl-2-[5-[methyl-(1-methylsulfonylazetidin-3-yl)amino]-3-pyridinyl]isoindol-1-one is CN(c1cncc(N2C(=O)c3ccc(Cl)cc3C2(C)C)c1)C1CN(S(C)(=O)=O)C1.
What is the InChIKey of 5-chloro-3,3-dimethyl-2-[5-[methyl-(1-methylsulfonylazetidin-3-yl)amino]-3-pyridinyl]isoindol-1-one?
The InChIKey is HUZFGXBGIOLUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O3S/c1-20(2)18-7-13(21)5-6-17(18)19(26)25(20)15-8-14(9-22-10-15)23(3)16-11-24(12-16)29(4,27)28/h5-10,16H,11-12H2,1-4H3.
What are the key properties of 5-chloro-3,3-dimethyl-2-[5-[methyl-(1-methylsulfonylazetidin-3-yl)amino]-3-pyridinyl]isoindol-1-one?
5-chloro-3,3-dimethyl-2-[5-[methyl-(1-methylsulfonylazetidin-3-yl)amino]-3-pyridinyl]isoindol-1-one has a molecular weight of 434.95 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3,3-dimethyl-2-[5-[methyl-(1-methylsulfonylazetidin-3-yl)amino]-3-pyridinyl]isoindol-1-one is sourced from PubChem (CID 86342700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).