[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-6-yl)methanone

C24H24ClN3O3S — CID 11489024

IUPAC[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-6-yl)methanone
SMILESO=C(c1ccc2c(c1)CCNC2)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1
InChIInChI=1S/C24H24ClN3O3S/c25-22-5-3-18-15-23(6-4-17(18)14-22)32(30,31)28-11-9-27(10-12-28)24(29)20-1-2-21-16-26-8-7-19(21)13-20/h1-6,13-15,26H,7-12,16H2
InChIKeyHJKKVCFQOJGBSR-UHFFFAOYSA-N
MW469.99 g/mol
LogP3.29
Rot. Bonds3

About [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-6-yl)methanone

[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-6-yl)methanone (PubChem CID 11489024) has the molecular formula C24H24ClN3O3S and a molecular weight of 469.99 g/mol. Its IUPAC name is [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-6-yl)methanone.

Molecular Properties

Compound Name[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-6-yl)methanone
PubChem CID11489024
Molecular FormulaC24H24ClN3O3S
Molecular Weight469.99 g/mol
Exact Mass469.12
IUPAC Name[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-6-yl)methanone
SMILESO=C(c1ccc2c(c1)CCNC2)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1
InChIInChI=1S/C24H24ClN3O3S/c25-22-5-3-18-15-23(6-4-17(18)14-22)32(30,31)28-11-9-27(10-12-28)24(29)20-1-2-21-16-26-8-7-19(21)13-20/h1-6,13-15,26H,7-12,16H2
InChIKeyHJKKVCFQOJGBSR-UHFFFAOYSA-N
XLogP3.29
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.99
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(6-Chloro-naphthalene-2-sulfonyl)-piperazin-1-yl]-(4,5,6,7-tetrahydro-thieno[3,2-c]pyridin-2-yl)-methanone
CID 11398145
N-[2-[tert-butyl-[(4-chlorophenyl)methyl]amino]ethyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 121365644
N-[2-[(4-chlorophenyl)methyl-propan-2-ylamino]ethyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 121365654
1''-[3-(3-Chlorophenyl)-4-methyl(phenyl)sulfonamidobutyl]-1-oxospiro[1,2,3,4-tetrahydroisoquinoline-4,4''-(hexahydropyridine)]
CID 5482453
5-(benzylsulfamoyl)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-2-methylbenzamide
CID 24818330
3-(4-benzylpiperazin-1-yl)sulfonyl-N-[1-(4-chlorophenyl)ethyl]benzamide
CID 25162361
[4-(6-Chloro-naphthalene-2-sulfonyl)-piperazin-1-yl]-(2-methyl-1,2,3,4-tetrahydro-isoquinolin-6-yl)-methanone
CID 11489269
Potassium 2-[(4-chlorophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate
CID 75593427
6-Chloro-2-(4-(morpholinosulfonyl)benzyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
CID 56658017
6-Chloro-2-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzo[de]isoquinoline-1,3-dione
CID 56675276
4-[(6-Chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzenesulfonohydrazide
CID 57399105
N-benzyl-1,3-dioxo-2-(2-piperidin-1-ylethyl)benzo[de]isoquinoline-6-sulfonamide
CID 177383356

Frequently Asked Questions

What is the IUPAC name of [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-6-yl)methanone?
The IUPAC name of [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-6-yl)methanone (CID 11489024) is [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-6-yl)methanone.
What is the SMILES notation for [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-6-yl)methanone?
The canonical SMILES for [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-6-yl)methanone is O=C(c1ccc2c(c1)CCNC2)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1.
What is the InChIKey of [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-6-yl)methanone?
The InChIKey is HJKKVCFQOJGBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O3S/c25-22-5-3-18-15-23(6-4-17(18)14-22)32(30,31)28-11-9-27(10-12-28)24(29)20-1-2-21-16-26-8-7-19(21)13-20/h1-6,13-15,26H,7-12,16H2.
What are the key properties of [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-6-yl)methanone?
[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-6-yl)methanone has a molecular weight of 469.99 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-6-yl)methanone is sourced from PubChem (CID 11489024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).