2-(2,6-dichlorophenyl)-1-[(1S)-1-methyl-5-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C21H23Cl2NO3S — CID 121272914

IUPAC2-(2,6-dichlorophenyl)-1-[(1S)-1-methyl-5-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCC(C)S(=O)(=O)c1cccc2c1CCN(C(=O)Cc1c(Cl)cccc1Cl)[C@H]2C
InChIInChI=1S/C21H23Cl2NO3S/c1-13(2)28(26,27)20-9-4-6-15-14(3)24(11-10-16(15)20)21(25)12-17-18(22)7-5-8-19(17)23/h4-9,13-14H,10-12H2,1-3H3/t14-/m0/s1
InChIKeyJGDIVOCPXSSABP-AWEZNQCLSA-N
MW440.39 g/mol
LogP4.86
Rot. Bonds4

About 2-(2,6-dichlorophenyl)-1-[(1S)-1-methyl-5-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2-(2,6-dichlorophenyl)-1-[(1S)-1-methyl-5-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 121272914) has the molecular formula C21H23Cl2NO3S and a molecular weight of 440.39 g/mol. Its IUPAC name is 2-(2,6-dichlorophenyl)-1-[(1S)-1-methyl-5-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2-(2,6-dichlorophenyl)-1-[(1S)-1-methyl-5-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID121272914
Molecular FormulaC21H23Cl2NO3S
Molecular Weight440.39 g/mol
Exact Mass439.08
IUPAC Name2-(2,6-dichlorophenyl)-1-[(1S)-1-methyl-5-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCC(C)S(=O)(=O)c1cccc2c1CCN(C(=O)Cc1c(Cl)cccc1Cl)[C@H]2C
InChIInChI=1S/C21H23Cl2NO3S/c1-13(2)28(26,27)20-9-4-6-15-14(3)24(11-10-16(15)20)21(25)12-17-18(22)7-5-8-19(17)23/h4-9,13-14H,10-12H2,1-3H3/t14-/m0/s1
InChIKeyJGDIVOCPXSSABP-AWEZNQCLSA-N
XLogP4.86
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.39
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichlorophenyl)-1-[(1S)-1-methyl-5-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2-(2,6-dichlorophenyl)-1-[(1S)-1-methyl-5-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 121272914) is 2-(2,6-dichlorophenyl)-1-[(1S)-1-methyl-5-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2-(2,6-dichlorophenyl)-1-[(1S)-1-methyl-5-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2-(2,6-dichlorophenyl)-1-[(1S)-1-methyl-5-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is CC(C)S(=O)(=O)c1cccc2c1CCN(C(=O)Cc1c(Cl)cccc1Cl)[C@H]2C.
What is the InChIKey of 2-(2,6-dichlorophenyl)-1-[(1S)-1-methyl-5-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is JGDIVOCPXSSABP-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23Cl2NO3S/c1-13(2)28(26,27)20-9-4-6-15-14(3)24(11-10-16(15)20)21(25)12-17-18(22)7-5-8-19(17)23/h4-9,13-14H,10-12H2,1-3H3/t14-/m0/s1.
What are the key properties of 2-(2,6-dichlorophenyl)-1-[(1S)-1-methyl-5-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2-(2,6-dichlorophenyl)-1-[(1S)-1-methyl-5-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 440.39 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichlorophenyl)-1-[(1S)-1-methyl-5-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 121272914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).