1-[(1S)-4-(azetidin-1-ylsulfonyl)-1-methyl-1,3-dihydroisoindol-2-yl]-2-(2,6-dichlorophenyl)ethanone

C20H20Cl2N2O3S — CID 121269712

IUPAC1-[(1S)-4-(azetidin-1-ylsulfonyl)-1-methyl-1,3-dihydroisoindol-2-yl]-2-(2,6-dichlorophenyl)ethanone
SMILESC[C@H]1c2cccc(S(=O)(=O)N3CCC3)c2CN1C(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C20H20Cl2N2O3S/c1-13-14-5-2-8-19(28(26,27)23-9-4-10-23)16(14)12-24(13)20(25)11-15-17(21)6-3-7-18(15)22/h2-3,5-8,13H,4,9-12H2,1H3/t13-/m0/s1
InChIKeyVXIQPZYHNXVEQF-ZDUSSCGKSA-N
MW439.36 g/mol
LogP4.03
Rot. Bonds4

About 1-[(1S)-4-(azetidin-1-ylsulfonyl)-1-methyl-1,3-dihydroisoindol-2-yl]-2-(2,6-dichlorophenyl)ethanone

1-[(1S)-4-(azetidin-1-ylsulfonyl)-1-methyl-1,3-dihydroisoindol-2-yl]-2-(2,6-dichlorophenyl)ethanone (PubChem CID 121269712) has the molecular formula C20H20Cl2N2O3S and a molecular weight of 439.36 g/mol. Its IUPAC name is 1-[(1S)-4-(azetidin-1-ylsulfonyl)-1-methyl-1,3-dihydroisoindol-2-yl]-2-(2,6-dichlorophenyl)ethanone.

Molecular Properties

Compound Name1-[(1S)-4-(azetidin-1-ylsulfonyl)-1-methyl-1,3-dihydroisoindol-2-yl]-2-(2,6-dichlorophenyl)ethanone
PubChem CID121269712
Molecular FormulaC20H20Cl2N2O3S
Molecular Weight439.36 g/mol
Exact Mass438.06
IUPAC Name1-[(1S)-4-(azetidin-1-ylsulfonyl)-1-methyl-1,3-dihydroisoindol-2-yl]-2-(2,6-dichlorophenyl)ethanone
SMILESC[C@H]1c2cccc(S(=O)(=O)N3CCC3)c2CN1C(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C20H20Cl2N2O3S/c1-13-14-5-2-8-19(28(26,27)23-9-4-10-23)16(14)12-24(13)20(25)11-15-17(21)6-3-7-18(15)22/h2-3,5-8,13H,4,9-12H2,1H3/t13-/m0/s1
InChIKeyVXIQPZYHNXVEQF-ZDUSSCGKSA-N
XLogP4.03
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.36
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-4-(azetidin-1-ylsulfonyl)-1-methyl-1,3-dihydroisoindol-2-yl]-2-(2,6-dichlorophenyl)ethanone?
The IUPAC name of 1-[(1S)-4-(azetidin-1-ylsulfonyl)-1-methyl-1,3-dihydroisoindol-2-yl]-2-(2,6-dichlorophenyl)ethanone (CID 121269712) is 1-[(1S)-4-(azetidin-1-ylsulfonyl)-1-methyl-1,3-dihydroisoindol-2-yl]-2-(2,6-dichlorophenyl)ethanone.
What is the SMILES notation for 1-[(1S)-4-(azetidin-1-ylsulfonyl)-1-methyl-1,3-dihydroisoindol-2-yl]-2-(2,6-dichlorophenyl)ethanone?
The canonical SMILES for 1-[(1S)-4-(azetidin-1-ylsulfonyl)-1-methyl-1,3-dihydroisoindol-2-yl]-2-(2,6-dichlorophenyl)ethanone is C[C@H]1c2cccc(S(=O)(=O)N3CCC3)c2CN1C(=O)Cc1c(Cl)cccc1Cl.
What is the InChIKey of 1-[(1S)-4-(azetidin-1-ylsulfonyl)-1-methyl-1,3-dihydroisoindol-2-yl]-2-(2,6-dichlorophenyl)ethanone?
The InChIKey is VXIQPZYHNXVEQF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20Cl2N2O3S/c1-13-14-5-2-8-19(28(26,27)23-9-4-10-23)16(14)12-24(13)20(25)11-15-17(21)6-3-7-18(15)22/h2-3,5-8,13H,4,9-12H2,1H3/t13-/m0/s1.
What are the key properties of 1-[(1S)-4-(azetidin-1-ylsulfonyl)-1-methyl-1,3-dihydroisoindol-2-yl]-2-(2,6-dichlorophenyl)ethanone?
1-[(1S)-4-(azetidin-1-ylsulfonyl)-1-methyl-1,3-dihydroisoindol-2-yl]-2-(2,6-dichlorophenyl)ethanone has a molecular weight of 439.36 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-4-(azetidin-1-ylsulfonyl)-1-methyl-1,3-dihydroisoindol-2-yl]-2-(2,6-dichlorophenyl)ethanone is sourced from PubChem (CID 121269712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).