(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-1,3-dihydroisoindole-4-sulfonyl chloride

C17H14Cl3NO3S — CID 121269699

IUPAC(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-1,3-dihydroisoindole-4-sulfonyl chloride
SMILESC[C@H]1c2cccc(S(=O)(=O)Cl)c2CN1C(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C17H14Cl3NO3S/c1-10-11-4-2-7-16(25(20,23)24)13(11)9-21(10)17(22)8-12-14(18)5-3-6-15(12)19/h2-7,10H,8-9H2,1H3/t10-/m0/s1
InChIKeyXDXSBZBYZTUJEJ-JTQLQIEISA-N
MW418.73 g/mol
LogP4.57
Rot. Bonds3

About (1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-1,3-dihydroisoindole-4-sulfonyl chloride

(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-1,3-dihydroisoindole-4-sulfonyl chloride (PubChem CID 121269699) has the molecular formula C17H14Cl3NO3S and a molecular weight of 418.73 g/mol. Its IUPAC name is (1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-1,3-dihydroisoindole-4-sulfonyl chloride.

Molecular Properties

Compound Name(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-1,3-dihydroisoindole-4-sulfonyl chloride
PubChem CID121269699
Molecular FormulaC17H14Cl3NO3S
Molecular Weight418.73 g/mol
Exact Mass416.98
IUPAC Name(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-1,3-dihydroisoindole-4-sulfonyl chloride
SMILESC[C@H]1c2cccc(S(=O)(=O)Cl)c2CN1C(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C17H14Cl3NO3S/c1-10-11-4-2-7-16(25(20,23)24)13(11)9-21(10)17(22)8-12-14(18)5-3-6-15(12)19/h2-7,10H,8-9H2,1H3/t10-/m0/s1
InChIKeyXDXSBZBYZTUJEJ-JTQLQIEISA-N
XLogP4.57
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.73
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-1,3-dihydroisoindole-4-sulfonyl chloride?
The IUPAC name of (1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-1,3-dihydroisoindole-4-sulfonyl chloride (CID 121269699) is (1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-1,3-dihydroisoindole-4-sulfonyl chloride.
What is the SMILES notation for (1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-1,3-dihydroisoindole-4-sulfonyl chloride?
The canonical SMILES for (1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-1,3-dihydroisoindole-4-sulfonyl chloride is C[C@H]1c2cccc(S(=O)(=O)Cl)c2CN1C(=O)Cc1c(Cl)cccc1Cl.
What is the InChIKey of (1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-1,3-dihydroisoindole-4-sulfonyl chloride?
The InChIKey is XDXSBZBYZTUJEJ-JTQLQIEISA-N. The full InChI is InChI=1S/C17H14Cl3NO3S/c1-10-11-4-2-7-16(25(20,23)24)13(11)9-21(10)17(22)8-12-14(18)5-3-6-15(12)19/h2-7,10H,8-9H2,1H3/t10-/m0/s1.
What are the key properties of (1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-1,3-dihydroisoindole-4-sulfonyl chloride?
(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-1,3-dihydroisoindole-4-sulfonyl chloride has a molecular weight of 418.73 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-1,3-dihydroisoindole-4-sulfonyl chloride is sourced from PubChem (CID 121269699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).