5-chloro-3-methyl-N-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-1-benzothiophene-2-sulfonamide;hydrochloride

C19H20Cl2N2O2S2 — CID 67984159

IUPAC5-chloro-3-methyl-N-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-1-benzothiophene-2-sulfonamide;hydrochloride
SMILESCc1c(S(=O)(=O)Nc2cccc3c2CN(C)CC3)sc2ccc(Cl)cc12.Cl
InChIInChI=1S/C19H19ClN2O2S2.ClH/c1-12-15-10-14(20)6-7-18(15)25-19(12)26(23,24)21-17-5-3-4-13-8-9-22(2)11-16(13)17;/h3-7,10,21H,8-9,11H2,1-2H3;1H
InChIKeyKQRFJGHJMIXMLI-UHFFFAOYSA-N
MW443.42 g/mol
LogP5.07
Rot. Bonds3

About 5-chloro-3-methyl-N-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-1-benzothiophene-2-sulfonamide;hydrochloride

5-chloro-3-methyl-N-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-1-benzothiophene-2-sulfonamide;hydrochloride (PubChem CID 67984159) has the molecular formula C19H20Cl2N2O2S2 and a molecular weight of 443.42 g/mol. Its IUPAC name is 5-chloro-3-methyl-N-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-1-benzothiophene-2-sulfonamide;hydrochloride.

Molecular Properties

Compound Name5-chloro-3-methyl-N-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-1-benzothiophene-2-sulfonamide;hydrochloride
PubChem CID67984159
Molecular FormulaC19H20Cl2N2O2S2
Molecular Weight443.42 g/mol
Exact Mass442.03
IUPAC Name5-chloro-3-methyl-N-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-1-benzothiophene-2-sulfonamide;hydrochloride
SMILESCc1c(S(=O)(=O)Nc2cccc3c2CN(C)CC3)sc2ccc(Cl)cc12.Cl
InChIInChI=1S/C19H19ClN2O2S2.ClH/c1-12-15-10-14(20)6-7-18(15)25-19(12)26(23,24)21-17-5-3-4-13-8-9-22(2)11-16(13)17;/h3-7,10,21H,8-9,11H2,1-2H3;1H
InChIKeyKQRFJGHJMIXMLI-UHFFFAOYSA-N
XLogP5.07
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.42
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methyl-N-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-1-benzothiophene-2-sulfonamide;hydrochloride?
The IUPAC name of 5-chloro-3-methyl-N-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-1-benzothiophene-2-sulfonamide;hydrochloride (CID 67984159) is 5-chloro-3-methyl-N-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-1-benzothiophene-2-sulfonamide;hydrochloride.
What is the SMILES notation for 5-chloro-3-methyl-N-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-1-benzothiophene-2-sulfonamide;hydrochloride?
The canonical SMILES for 5-chloro-3-methyl-N-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-1-benzothiophene-2-sulfonamide;hydrochloride is Cc1c(S(=O)(=O)Nc2cccc3c2CN(C)CC3)sc2ccc(Cl)cc12.Cl.
What is the InChIKey of 5-chloro-3-methyl-N-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-1-benzothiophene-2-sulfonamide;hydrochloride?
The InChIKey is KQRFJGHJMIXMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O2S2.ClH/c1-12-15-10-14(20)6-7-18(15)25-19(12)26(23,24)21-17-5-3-4-13-8-9-22(2)11-16(13)17;/h3-7,10,21H,8-9,11H2,1-2H3;1H.
What are the key properties of 5-chloro-3-methyl-N-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-1-benzothiophene-2-sulfonamide;hydrochloride?
5-chloro-3-methyl-N-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-1-benzothiophene-2-sulfonamide;hydrochloride has a molecular weight of 443.42 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methyl-N-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-1-benzothiophene-2-sulfonamide;hydrochloride is sourced from PubChem (CID 67984159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).