2-[2-(2-chlorophenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinoline

C19H22ClN3O2S — CID 120765315

IUPAC2-[2-(2-chlorophenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(N1CCc2ccccc2C1)N1CCNCC1c1ccccc1Cl
InChIInChI=1S/C19H22ClN3O2S/c20-18-8-4-3-7-17(18)19-13-21-10-12-23(19)26(24,25)22-11-9-15-5-1-2-6-16(15)14-22/h1-8,19,21H,9-14H2
InChIKeyPTQZYOFFVLYXKR-UHFFFAOYSA-N
MW391.92 g/mol
LogP2.59
Rot. Bonds3

About 2-[2-(2-chlorophenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinoline

2-[2-(2-chlorophenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 120765315) has the molecular formula C19H22ClN3O2S and a molecular weight of 391.92 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[2-(2-chlorophenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID120765315
Molecular FormulaC19H22ClN3O2S
Molecular Weight391.92 g/mol
Exact Mass391.11
IUPAC Name2-[2-(2-chlorophenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(N1CCc2ccccc2C1)N1CCNCC1c1ccccc1Cl
InChIInChI=1S/C19H22ClN3O2S/c20-18-8-4-3-7-17(18)19-13-21-10-12-23(19)26(24,25)22-11-9-15-5-1-2-6-16(15)14-22/h1-8,19,21H,9-14H2
InChIKeyPTQZYOFFVLYXKR-UHFFFAOYSA-N
XLogP2.59
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.92
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chlorophenyl)-1-piperidin-1-ylsulfonylpiperazine
CID 120765131
2-(2-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 119969655
4-[2-(2-chlorophenyl)piperazin-1-yl]sulfonyl-2,2-dimethylmorpholine;hydrochloride
CID 120765230
2-[2-(2-chlorophenyl)piperazin-1-yl]sulfonyl-2-azabicyclo[2.2.1]heptane
CID 120765027
2-[2-(2-chlorophenyl)piperazin-1-yl]sulfonyl-2-azabicyclo[2.2.1]heptane;hydrochloride
CID 120765026
2-(2-chlorophenyl)-1-(cyclopropylmethylsulfonyl)piperazine;hydrochloride
CID 120765152
2-(2-chlorophenyl)-1-(3-fluoropropylsulfonyl)piperazine;hydrochloride
CID 120765122
2-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpiperazine
CID 120765325
2-(2-chlorophenyl)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperazine
CID 120765181
2-(2-methoxyphenyl)-1-piperidin-1-ylsulfonylpiperazine
CID 120763163
5-[2-(2-chlorophenyl)piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole;hydrochloride
CID 120765306
2-(2-chlorophenyl)-1-[(5-chloro-3-pyridinyl)sulfonyl]piperazine
CID 120765119

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[2-(2-chlorophenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinoline (CID 120765315) is 2-[2-(2-chlorophenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[2-(2-chlorophenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[2-(2-chlorophenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinoline is O=S(=O)(N1CCc2ccccc2C1)N1CCNCC1c1ccccc1Cl.
What is the InChIKey of 2-[2-(2-chlorophenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is PTQZYOFFVLYXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O2S/c20-18-8-4-3-7-17(18)19-13-21-10-12-23(19)26(24,25)22-11-9-15-5-1-2-6-16(15)14-22/h1-8,19,21H,9-14H2.
What are the key properties of 2-[2-(2-chlorophenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinoline?
2-[2-(2-chlorophenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 391.92 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 120765315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).