4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]sulfonyl-7-methyl-2,1,3-benzothiadiazole;hydrochloride

C22H27ClN4O2S2 — CID 67099508

IUPAC4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]sulfonyl-7-methyl-2,1,3-benzothiadiazole;hydrochloride
SMILESCc1ccc(S(=O)(=O)N2CCC(CN3CCc4ccccc4C3)CC2)c2nsnc12.Cl
InChIInChI=1S/C22H26N4O2S2.ClH/c1-16-6-7-20(22-21(16)23-29-24-22)30(27,28)26-12-8-17(9-13-26)14-25-11-10-18-4-2-3-5-19(18)15-25;/h2-7,17H,8-15H2,1H3;1H
InChIKeyDNRLDRGEFLDWOI-UHFFFAOYSA-N
MW479.07 g/mol
LogP3.88
Rot. Bonds4

About 4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]sulfonyl-7-methyl-2,1,3-benzothiadiazole;hydrochloride

4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]sulfonyl-7-methyl-2,1,3-benzothiadiazole;hydrochloride (PubChem CID 67099508) has the molecular formula C22H27ClN4O2S2 and a molecular weight of 479.07 g/mol. Its IUPAC name is 4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]sulfonyl-7-methyl-2,1,3-benzothiadiazole;hydrochloride.

Molecular Properties

Compound Name4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]sulfonyl-7-methyl-2,1,3-benzothiadiazole;hydrochloride
PubChem CID67099508
Molecular FormulaC22H27ClN4O2S2
Molecular Weight479.07 g/mol
Exact Mass478.13
IUPAC Name4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]sulfonyl-7-methyl-2,1,3-benzothiadiazole;hydrochloride
SMILESCc1ccc(S(=O)(=O)N2CCC(CN3CCc4ccccc4C3)CC2)c2nsnc12.Cl
InChIInChI=1S/C22H26N4O2S2.ClH/c1-16-6-7-20(22-21(16)23-29-24-22)30(27,28)26-12-8-17(9-13-26)14-25-11-10-18-4-2-3-5-19(18)15-25;/h2-7,17H,8-15H2,1H3;1H
InChIKeyDNRLDRGEFLDWOI-UHFFFAOYSA-N
XLogP3.88
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.07
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]sulfonyl-7-methyl-2,1,3-benzothiadiazole;hydrochloride with MolForge

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Related Compounds

2-[[1-(3-chloro-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 51356162
2-[[1-(2-chlorophenyl)sulfonylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 67100048
4-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 92501464
5-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]sulfonyl-2-fluorobenzoic acid
CID 59679526
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclohexan-1-amine
CID 60850529
2-(2,3,4-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 898460
4-methyl-1-[[1-(2-methylphenyl)sulfonylpiperidin-4-yl]methyl]piperidine
CID 46287345
bis((E)-but-2-enedioic acid);2-[(1-methylpiperidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 14405660
2-[[1-(2,5-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline
CID 59799721
6,7-dimethoxy-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 67100176
[1-(8-methylquinolin-5-yl)sulfonylpiperidin-4-yl]methanamine;hydrochloride
CID 119963849
3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 113004619

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]sulfonyl-7-methyl-2,1,3-benzothiadiazole;hydrochloride?
The IUPAC name of 4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]sulfonyl-7-methyl-2,1,3-benzothiadiazole;hydrochloride (CID 67099508) is 4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]sulfonyl-7-methyl-2,1,3-benzothiadiazole;hydrochloride.
What is the SMILES notation for 4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]sulfonyl-7-methyl-2,1,3-benzothiadiazole;hydrochloride?
The canonical SMILES for 4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]sulfonyl-7-methyl-2,1,3-benzothiadiazole;hydrochloride is Cc1ccc(S(=O)(=O)N2CCC(CN3CCc4ccccc4C3)CC2)c2nsnc12.Cl.
What is the InChIKey of 4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]sulfonyl-7-methyl-2,1,3-benzothiadiazole;hydrochloride?
The InChIKey is DNRLDRGEFLDWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S2.ClH/c1-16-6-7-20(22-21(16)23-29-24-22)30(27,28)26-12-8-17(9-13-26)14-25-11-10-18-4-2-3-5-19(18)15-25;/h2-7,17H,8-15H2,1H3;1H.
What are the key properties of 4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]sulfonyl-7-methyl-2,1,3-benzothiadiazole;hydrochloride?
4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]sulfonyl-7-methyl-2,1,3-benzothiadiazole;hydrochloride has a molecular weight of 479.07 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]sulfonyl-7-methyl-2,1,3-benzothiadiazole;hydrochloride is sourced from PubChem (CID 67099508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).