(1-chloroisoquinolin-3-yl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone

C22H22ClN3O3S — CID 55666498

IUPAC(1-chloroisoquinolin-3-yl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4ccccc4c(Cl)n3)CC2)cc1C
InChIInChI=1S/C22H22ClN3O3S/c1-15-7-8-18(13-16(15)2)30(28,29)26-11-9-25(10-12-26)22(27)20-14-17-5-3-4-6-19(17)21(23)24-20/h3-8,13-14H,9-12H2,1-2H3
InChIKeySNKWZLRIMGSSIQ-UHFFFAOYSA-N
MW443.96 g/mol
LogP3.65
Rot. Bonds3

About (1-chloroisoquinolin-3-yl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone

(1-chloroisoquinolin-3-yl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 55666498) has the molecular formula C22H22ClN3O3S and a molecular weight of 443.96 g/mol. Its IUPAC name is (1-chloroisoquinolin-3-yl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(1-chloroisoquinolin-3-yl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID55666498
Molecular FormulaC22H22ClN3O3S
Molecular Weight443.96 g/mol
Exact Mass443.11
IUPAC Name(1-chloroisoquinolin-3-yl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4ccccc4c(Cl)n3)CC2)cc1C
InChIInChI=1S/C22H22ClN3O3S/c1-15-7-8-18(13-16(15)2)30(28,29)26-11-9-25(10-12-26)22(27)20-14-17-5-3-4-6-19(17)21(23)24-20/h3-8,13-14H,9-12H2,1-2H3
InChIKeySNKWZLRIMGSSIQ-UHFFFAOYSA-N
XLogP3.65
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.96
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 110646062
(2,4-dichlorophenyl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 27562835
[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
CID 17485339
(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 16582702
[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(1H-indazol-7-yl)methanone
CID 38208820
(3-aminophenyl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 119678940
(1,5-dimethylpyrazol-3-yl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 60527755
(3,6-dichloro-1-benzothiophen-2-yl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 22772714
[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 39696465
(2-chloro-3-pyridinyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 9495925
[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-phenylmethanone
CID 23853559
1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-indol-1-ylethanone
CID 60550687

Frequently Asked Questions

What is the IUPAC name of (1-chloroisoquinolin-3-yl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (1-chloroisoquinolin-3-yl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone (CID 55666498) is (1-chloroisoquinolin-3-yl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (1-chloroisoquinolin-3-yl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (1-chloroisoquinolin-3-yl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4ccccc4c(Cl)n3)CC2)cc1C.
What is the InChIKey of (1-chloroisoquinolin-3-yl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is SNKWZLRIMGSSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3S/c1-15-7-8-18(13-16(15)2)30(28,29)26-11-9-25(10-12-26)22(27)20-14-17-5-3-4-6-19(17)21(23)24-20/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of (1-chloroisoquinolin-3-yl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone?
(1-chloroisoquinolin-3-yl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 443.96 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloroisoquinolin-3-yl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 55666498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).