3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline

C18H23ClN2O2S — CID 156538109

IUPAC3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline
SMILESCC(C)c1ccc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Cl)cc12
InChIInChI=1S/C18H23ClN2O2S/c1-11(2)14-5-6-17(16-8-20-18(19)7-15(14)16)21-9-13(12(21)3)10-24(4,22)23/h5-8,11-13H,9-10H2,1-4H3/t12-,13-/m1/s1
InChIKeyGEBMAZGAQLGJIH-CHWSQXEVSA-N
MW366.91 g/mol
LogP3.88
Rot. Bonds4

About 3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline

3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline (PubChem CID 156538109) has the molecular formula C18H23ClN2O2S and a molecular weight of 366.91 g/mol. Its IUPAC name is 3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline.

Molecular Properties

Compound Name3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline
PubChem CID156538109
Molecular FormulaC18H23ClN2O2S
Molecular Weight366.91 g/mol
Exact Mass366.12
IUPAC Name3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline
SMILESCC(C)c1ccc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Cl)cc12
InChIInChI=1S/C18H23ClN2O2S/c1-11(2)14-5-6-17(16-8-20-18(19)7-15(14)16)21-9-13(12(21)3)10-24(4,22)23/h5-8,11-13H,9-10H2,1-4H3/t12-,13-/m1/s1
InChIKeyGEBMAZGAQLGJIH-CHWSQXEVSA-N
XLogP3.88
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.91
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline?
The IUPAC name of 3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline (CID 156538109) is 3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline.
What is the SMILES notation for 3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline?
The canonical SMILES for 3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline is CC(C)c1ccc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Cl)cc12.
What is the InChIKey of 3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline?
The InChIKey is GEBMAZGAQLGJIH-CHWSQXEVSA-N. The full InChI is InChI=1S/C18H23ClN2O2S/c1-11(2)14-5-6-17(16-8-20-18(19)7-15(14)16)21-9-13(12(21)3)10-24(4,22)23/h5-8,11-13H,9-10H2,1-4H3/t12-,13-/m1/s1.
What are the key properties of 3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline?
3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline has a molecular weight of 366.91 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline is sourced from PubChem (CID 156538109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).