3-[(4R)-6,8-dichloro-2-ethyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonyl chloride

C17H16Cl3NO2S — CID 135245016

IUPAC3-[(4R)-6,8-dichloro-2-ethyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonyl chloride
SMILESCCN1Cc2c(Cl)cc(Cl)cc2[C@@H](c2cccc(S(=O)(=O)Cl)c2)C1
InChIInChI=1S/C17H16Cl3NO2S/c1-2-21-9-15(11-4-3-5-13(6-11)24(20,22)23)14-7-12(18)8-17(19)16(14)10-21/h3-8,15H,2,9-10H2,1H3/t15-/m1/s1
InChIKeyUBHGGKZRYVJYOI-OAHLLOKOSA-N
MW404.75 g/mol
LogP4.89
Rot. Bonds3

About 3-[(4R)-6,8-dichloro-2-ethyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonyl chloride

3-[(4R)-6,8-dichloro-2-ethyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonyl chloride (PubChem CID 135245016) has the molecular formula C17H16Cl3NO2S and a molecular weight of 404.75 g/mol. Its IUPAC name is 3-[(4R)-6,8-dichloro-2-ethyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonyl chloride.

Molecular Properties

Compound Name3-[(4R)-6,8-dichloro-2-ethyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonyl chloride
PubChem CID135245016
Molecular FormulaC17H16Cl3NO2S
Molecular Weight404.75 g/mol
Exact Mass403.00
IUPAC Name3-[(4R)-6,8-dichloro-2-ethyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonyl chloride
SMILESCCN1Cc2c(Cl)cc(Cl)cc2[C@@H](c2cccc(S(=O)(=O)Cl)c2)C1
InChIInChI=1S/C17H16Cl3NO2S/c1-2-21-9-15(11-4-3-5-13(6-11)24(20,22)23)14-7-12(18)8-17(19)16(14)10-21/h3-8,15H,2,9-10H2,1H3/t15-/m1/s1
InChIKeyUBHGGKZRYVJYOI-OAHLLOKOSA-N
XLogP4.89
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.75
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4R)-6,8-dichloro-2-ethyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonyl chloride?
The IUPAC name of 3-[(4R)-6,8-dichloro-2-ethyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonyl chloride (CID 135245016) is 3-[(4R)-6,8-dichloro-2-ethyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonyl chloride.
What is the SMILES notation for 3-[(4R)-6,8-dichloro-2-ethyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonyl chloride?
The canonical SMILES for 3-[(4R)-6,8-dichloro-2-ethyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonyl chloride is CCN1Cc2c(Cl)cc(Cl)cc2[C@@H](c2cccc(S(=O)(=O)Cl)c2)C1.
What is the InChIKey of 3-[(4R)-6,8-dichloro-2-ethyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonyl chloride?
The InChIKey is UBHGGKZRYVJYOI-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H16Cl3NO2S/c1-2-21-9-15(11-4-3-5-13(6-11)24(20,22)23)14-7-12(18)8-17(19)16(14)10-21/h3-8,15H,2,9-10H2,1H3/t15-/m1/s1.
What are the key properties of 3-[(4R)-6,8-dichloro-2-ethyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonyl chloride?
3-[(4R)-6,8-dichloro-2-ethyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonyl chloride has a molecular weight of 404.75 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R)-6,8-dichloro-2-ethyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonyl chloride is sourced from PubChem (CID 135245016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).