2-(3-chlorophenyl)sulfonyl-5-piperazin-1-yl-3,4-dihydro-1H-isoquinoline

C19H22ClN3O2S — CID 10385820

IUPAC2-(3-chlorophenyl)sulfonyl-5-piperazin-1-yl-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(c1cccc(Cl)c1)N1CCc2c(cccc2N2CCNCC2)C1
InChIInChI=1S/C19H22ClN3O2S/c20-16-4-2-5-17(13-16)26(24,25)23-10-7-18-15(14-23)3-1-6-19(18)22-11-8-21-9-12-22/h1-6,13,21H,7-12,14H2
InChIKeyZTXRLSLUPFSEGU-UHFFFAOYSA-N
MW391.92 g/mol
LogP2.50
Rot. Bonds3

About 2-(3-chlorophenyl)sulfonyl-5-piperazin-1-yl-3,4-dihydro-1H-isoquinoline

2-(3-chlorophenyl)sulfonyl-5-piperazin-1-yl-3,4-dihydro-1H-isoquinoline (PubChem CID 10385820) has the molecular formula C19H22ClN3O2S and a molecular weight of 391.92 g/mol. Its IUPAC name is 2-(3-chlorophenyl)sulfonyl-5-piperazin-1-yl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(3-chlorophenyl)sulfonyl-5-piperazin-1-yl-3,4-dihydro-1H-isoquinoline
PubChem CID10385820
Molecular FormulaC19H22ClN3O2S
Molecular Weight391.92 g/mol
Exact Mass391.11
IUPAC Name2-(3-chlorophenyl)sulfonyl-5-piperazin-1-yl-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(c1cccc(Cl)c1)N1CCc2c(cccc2N2CCNCC2)C1
InChIInChI=1S/C19H22ClN3O2S/c20-16-4-2-5-17(13-16)26(24,25)23-10-7-18-15(14-23)3-1-6-19(18)22-11-8-21-9-12-22/h1-6,13,21H,7-12,14H2
InChIKeyZTXRLSLUPFSEGU-UHFFFAOYSA-N
XLogP2.50
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.92
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chlorophenyl)sulfonyl-4-piperazin-1-yl-2,3-dihydroindole
CID 139271456
2-(3-chloro-2-fluorophenyl)sulfonyl-4-piperazin-1-yl-1,3-dihydroisoindole
CID 142592122
7-(3-chlorophenyl)sulfonyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline
CID 110647199
2-(2-fluorophenyl)sulfonyl-4-piperazin-1-yl-1,3-dihydroisoindole
CID 142592131
2-(1,4-diazepan-1-yl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)aniline;trihydrochloride
CID 22272511
[4-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-5-yl]piperazin-1-yl] 2,2-dimethylpropanoate
CID 174495583
2-(3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
CID 61019131
1-(3-chlorophenyl)sulfonyl-4-phenylpiperazine
CID 2481211
1-tert-butyl-4-(3-chlorophenyl)sulfonylpiperazin-2-one
CID 110873723
4-(3-chlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine;2,2,2-trifluoroacetic acid
CID 172700544
4-(3-chlorophenyl)sulfonyl-6-methoxy-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
CID 20765675
(11bR)-2-(3-chlorophenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 51709795

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)sulfonyl-5-piperazin-1-yl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(3-chlorophenyl)sulfonyl-5-piperazin-1-yl-3,4-dihydro-1H-isoquinoline (CID 10385820) is 2-(3-chlorophenyl)sulfonyl-5-piperazin-1-yl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(3-chlorophenyl)sulfonyl-5-piperazin-1-yl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(3-chlorophenyl)sulfonyl-5-piperazin-1-yl-3,4-dihydro-1H-isoquinoline is O=S(=O)(c1cccc(Cl)c1)N1CCc2c(cccc2N2CCNCC2)C1.
What is the InChIKey of 2-(3-chlorophenyl)sulfonyl-5-piperazin-1-yl-3,4-dihydro-1H-isoquinoline?
The InChIKey is ZTXRLSLUPFSEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O2S/c20-16-4-2-5-17(13-16)26(24,25)23-10-7-18-15(14-23)3-1-6-19(18)22-11-8-21-9-12-22/h1-6,13,21H,7-12,14H2.
What are the key properties of 2-(3-chlorophenyl)sulfonyl-5-piperazin-1-yl-3,4-dihydro-1H-isoquinoline?
2-(3-chlorophenyl)sulfonyl-5-piperazin-1-yl-3,4-dihydro-1H-isoquinoline has a molecular weight of 391.92 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)sulfonyl-5-piperazin-1-yl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 10385820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).