[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methanone

C25H26ClN3O3S — CID 11489269

IUPAC[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methanone
SMILESCN1CCc2cc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)ccc2C1
InChIInChI=1S/C25H26ClN3O3S/c1-27-9-8-20-14-21(2-3-22(20)17-27)25(30)28-10-12-29(13-11-28)33(31,32)24-7-5-18-15-23(26)6-4-19(18)16-24/h2-7,14-16H,8-13,17H2,1H3
InChIKeyOPTTXIJYXTVYNO-UHFFFAOYSA-N
MW484.02 g/mol
LogP3.63
Rot. Bonds3

About [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methanone

[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methanone (PubChem CID 11489269) has the molecular formula C25H26ClN3O3S and a molecular weight of 484.02 g/mol. Its IUPAC name is [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methanone.

Molecular Properties

Compound Name[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methanone
PubChem CID11489269
Molecular FormulaC25H26ClN3O3S
Molecular Weight484.02 g/mol
Exact Mass483.14
IUPAC Name[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methanone
SMILESCN1CCc2cc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)ccc2C1
InChIInChI=1S/C25H26ClN3O3S/c1-27-9-8-20-14-21(2-3-22(20)17-27)25(30)28-10-12-29(13-11-28)33(31,32)24-7-5-18-15-23(26)6-4-19(18)16-24/h2-7,14-16H,8-13,17H2,1H3
InChIKeyOPTTXIJYXTVYNO-UHFFFAOYSA-N
XLogP3.63
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.02
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(6-Chloro-naphthalene-2-sulfonyl)-piperazin-1-yl]-(1,2,3,4-tetrahydro-isoquinolin-6-yl)-methanone
CID 11489024
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
4-Chloro-15-[2-(dimethylamino)ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione
CID 10521984
5-Chloro-15-[2-(dimethylamino)ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione
CID 10831871
4-[4-(Naphthalene-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide
CID 164618737
Potassium 2-[(4-chlorophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate
CID 75593427
4-(4-(2-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)ethyl)piperazine-1-carbonyl)-N,N-diethylbenzenesulfonamide
CID 3419602
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

Frequently Asked Questions

What is the IUPAC name of [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methanone?
The IUPAC name of [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methanone (CID 11489269) is [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methanone.
What is the SMILES notation for [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methanone?
The canonical SMILES for [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methanone is CN1CCc2cc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)ccc2C1.
What is the InChIKey of [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methanone?
The InChIKey is OPTTXIJYXTVYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O3S/c1-27-9-8-20-14-21(2-3-22(20)17-27)25(30)28-10-12-29(13-11-28)33(31,32)24-7-5-18-15-23(26)6-4-19(18)16-24/h2-7,14-16H,8-13,17H2,1H3.
What are the key properties of [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methanone?
[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methanone has a molecular weight of 484.02 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 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]-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methanone is sourced from PubChem (CID 11489269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).