3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonamide

C16H16Cl2N2O2S — CID 10133781

IUPAC3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonamide
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(N)(=O)=O)c2)C1
InChIInChI=1S/C16H16Cl2N2O2S/c1-20-8-14(10-3-2-4-12(5-10)23(19,21)22)13-6-11(17)7-16(18)15(13)9-20/h2-7,14H,8-9H2,1H3,(H2,19,21,22)
InChIKeyUNNPAFDYRLETBW-UHFFFAOYSA-N
MW371.29 g/mol
LogP3.22
Rot. Bonds2

About 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonamide

3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonamide (PubChem CID 10133781) has the molecular formula C16H16Cl2N2O2S and a molecular weight of 371.29 g/mol. Its IUPAC name is 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonamide
PubChem CID10133781
Molecular FormulaC16H16Cl2N2O2S
Molecular Weight371.29 g/mol
Exact Mass370.03
IUPAC Name3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonamide
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(N)(=O)=O)c2)C1
InChIInChI=1S/C16H16Cl2N2O2S/c1-20-8-14(10-3-2-4-12(5-10)23(19,21)22)13-6-11(17)7-16(18)15(13)9-20/h2-7,14H,8-9H2,1H3,(H2,19,21,22)
InChIKeyUNNPAFDYRLETBW-UHFFFAOYSA-N
XLogP3.22
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.29
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonamide?
The IUPAC name of 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonamide (CID 10133781) is 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonamide.
What is the SMILES notation for 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonamide?
The canonical SMILES for 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonamide is CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(N)(=O)=O)c2)C1.
What is the InChIKey of 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonamide?
The InChIKey is UNNPAFDYRLETBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N2O2S/c1-20-8-14(10-3-2-4-12(5-10)23(19,21)22)13-6-11(17)7-16(18)15(13)9-20/h2-7,14H,8-9H2,1H3,(H2,19,21,22).
What are the key properties of 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonamide?
3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonamide has a molecular weight of 371.29 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonamide is sourced from PubChem (CID 10133781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).