(3E,5Z)-4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)hepta-1,3,5-triene-2-sulfonyl chloride

C17H18Cl3NO2S — CID 135244853

IUPAC(3E,5Z)-4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)hepta-1,3,5-triene-2-sulfonyl chloride
SMILESC=C(/C=C(\C=C/C)C1CN(C)Cc2c(Cl)cc(Cl)cc21)S(=O)(=O)Cl
InChIInChI=1S/C17H18Cl3NO2S/c1-4-5-12(6-11(2)24(20,22)23)15-9-21(3)10-16-14(15)7-13(18)8-17(16)19/h4-8,15H,2,9-10H2,1,3H3/b5-4-,12-6+
InChIKeyCHFWKAUCUOSGOM-QENXGIAESA-N
MW406.76 g/mol
LogP5.11
Rot. Bonds4

About (3E,5Z)-4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)hepta-1,3,5-triene-2-sulfonyl chloride

(3E,5Z)-4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)hepta-1,3,5-triene-2-sulfonyl chloride (PubChem CID 135244853) has the molecular formula C17H18Cl3NO2S and a molecular weight of 406.76 g/mol. Its IUPAC name is (3E,5Z)-4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)hepta-1,3,5-triene-2-sulfonyl chloride.

Molecular Properties

Compound Name(3E,5Z)-4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)hepta-1,3,5-triene-2-sulfonyl chloride
PubChem CID135244853
Molecular FormulaC17H18Cl3NO2S
Molecular Weight406.76 g/mol
Exact Mass405.01
IUPAC Name(3E,5Z)-4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)hepta-1,3,5-triene-2-sulfonyl chloride
SMILESC=C(/C=C(\C=C/C)C1CN(C)Cc2c(Cl)cc(Cl)cc21)S(=O)(=O)Cl
InChIInChI=1S/C17H18Cl3NO2S/c1-4-5-12(6-11(2)24(20,22)23)15-9-21(3)10-16-14(15)7-13(18)8-17(16)19/h4-8,15H,2,9-10H2,1,3H3/b5-4-,12-6+
InChIKeyCHFWKAUCUOSGOM-QENXGIAESA-N
XLogP5.11
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.76
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)hepta-1,3,5-triene-2-sulfonyl chloride?
The IUPAC name of (3E,5Z)-4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)hepta-1,3,5-triene-2-sulfonyl chloride (CID 135244853) is (3E,5Z)-4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)hepta-1,3,5-triene-2-sulfonyl chloride.
What is the SMILES notation for (3E,5Z)-4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)hepta-1,3,5-triene-2-sulfonyl chloride?
The canonical SMILES for (3E,5Z)-4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)hepta-1,3,5-triene-2-sulfonyl chloride is C=C(/C=C(\C=C/C)C1CN(C)Cc2c(Cl)cc(Cl)cc21)S(=O)(=O)Cl.
What is the InChIKey of (3E,5Z)-4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)hepta-1,3,5-triene-2-sulfonyl chloride?
The InChIKey is CHFWKAUCUOSGOM-QENXGIAESA-N. The full InChI is InChI=1S/C17H18Cl3NO2S/c1-4-5-12(6-11(2)24(20,22)23)15-9-21(3)10-16-14(15)7-13(18)8-17(16)19/h4-8,15H,2,9-10H2,1,3H3/b5-4-,12-6+.
What are the key properties of (3E,5Z)-4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)hepta-1,3,5-triene-2-sulfonyl chloride?
(3E,5Z)-4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)hepta-1,3,5-triene-2-sulfonyl chloride has a molecular weight of 406.76 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)hepta-1,3,5-triene-2-sulfonyl chloride is sourced from PubChem (CID 135244853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).