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

C22H27ClN4O3S — CID 86342703

IUPAC5-chloro-3,3-dimethyl-2-[5-[methyl-(1-propylsulfonylazetidin-3-yl)amino]-3-pyridinyl]isoindol-1-one
SMILESCCCS(=O)(=O)N1CC(N(C)c2cncc(N3C(=O)c4ccc(Cl)cc4C3(C)C)c2)C1
InChIInChI=1S/C22H27ClN4O3S/c1-5-8-31(29,30)26-13-18(14-26)25(4)16-10-17(12-24-11-16)27-21(28)19-7-6-15(23)9-20(19)22(27,2)3/h6-7,9-12,18H,5,8,13-14H2,1-4H3
InChIKeyUTCGJJCCPVKGQX-UHFFFAOYSA-N
MW463.00 g/mol
LogP3.49
Rot. Bonds6

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

5-chloro-3,3-dimethyl-2-[5-[methyl-(1-propylsulfonylazetidin-3-yl)amino]-3-pyridinyl]isoindol-1-one (PubChem CID 86342703) has the molecular formula C22H27ClN4O3S and a molecular weight of 463.00 g/mol. Its IUPAC name is 5-chloro-3,3-dimethyl-2-[5-[methyl-(1-propylsulfonylazetidin-3-yl)amino]-3-pyridinyl]isoindol-1-one.

Molecular Properties

Compound Name5-chloro-3,3-dimethyl-2-[5-[methyl-(1-propylsulfonylazetidin-3-yl)amino]-3-pyridinyl]isoindol-1-one
PubChem CID86342703
Molecular FormulaC22H27ClN4O3S
Molecular Weight463.00 g/mol
Exact Mass462.15
IUPAC Name5-chloro-3,3-dimethyl-2-[5-[methyl-(1-propylsulfonylazetidin-3-yl)amino]-3-pyridinyl]isoindol-1-one
SMILESCCCS(=O)(=O)N1CC(N(C)c2cncc(N3C(=O)c4ccc(Cl)cc4C3(C)C)c2)C1
InChIInChI=1S/C22H27ClN4O3S/c1-5-8-31(29,30)26-13-18(14-26)25(4)16-10-17(12-24-11-16)27-21(28)19-7-6-15(23)9-20(19)22(27,2)3/h6-7,9-12,18H,5,8,13-14H2,1-4H3
InChIKeyUTCGJJCCPVKGQX-UHFFFAOYSA-N
XLogP3.49
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.00
LogP ≤ 53.49
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-propylsulfonylazetidin-3-yl)amino]-3-pyridinyl]isoindol-1-one?
The IUPAC name of 5-chloro-3,3-dimethyl-2-[5-[methyl-(1-propylsulfonylazetidin-3-yl)amino]-3-pyridinyl]isoindol-1-one (CID 86342703) is 5-chloro-3,3-dimethyl-2-[5-[methyl-(1-propylsulfonylazetidin-3-yl)amino]-3-pyridinyl]isoindol-1-one.
What is the SMILES notation for 5-chloro-3,3-dimethyl-2-[5-[methyl-(1-propylsulfonylazetidin-3-yl)amino]-3-pyridinyl]isoindol-1-one?
The canonical SMILES for 5-chloro-3,3-dimethyl-2-[5-[methyl-(1-propylsulfonylazetidin-3-yl)amino]-3-pyridinyl]isoindol-1-one is CCCS(=O)(=O)N1CC(N(C)c2cncc(N3C(=O)c4ccc(Cl)cc4C3(C)C)c2)C1.
What is the InChIKey of 5-chloro-3,3-dimethyl-2-[5-[methyl-(1-propylsulfonylazetidin-3-yl)amino]-3-pyridinyl]isoindol-1-one?
The InChIKey is UTCGJJCCPVKGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O3S/c1-5-8-31(29,30)26-13-18(14-26)25(4)16-10-17(12-24-11-16)27-21(28)19-7-6-15(23)9-20(19)22(27,2)3/h6-7,9-12,18H,5,8,13-14H2,1-4H3.
What are the key properties of 5-chloro-3,3-dimethyl-2-[5-[methyl-(1-propylsulfonylazetidin-3-yl)amino]-3-pyridinyl]isoindol-1-one?
5-chloro-3,3-dimethyl-2-[5-[methyl-(1-propylsulfonylazetidin-3-yl)amino]-3-pyridinyl]isoindol-1-one has a molecular weight of 463.00 g/mol, XLogP of 3.49, 6 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-propylsulfonylazetidin-3-yl)amino]-3-pyridinyl]isoindol-1-one is sourced from PubChem (CID 86342703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).