2-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]ethanone;N,N-diethylethanamine;4-[2-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]-2-oxoethyl]benzenesulfonic acid;1-piperazin-1-ylethanone;thionyl dichloride

C66H83Cl2N7O10S3 — CID 158034042

IUPAC2-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]ethanone;N,N-diethylethanamine;4-[2-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]-2-oxoethyl]benzenesulfonic acid;1-piperazin-1-ylethanone;thionyl dichloride
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccc(CC(=O)c3ccc(CN4CCc5ccccc5C4)cc3)cc2)CC1.CC(=O)N1CCNCC1.CCN(CC)CC.O=C(Cc1ccc(S(=O)(=O)O)cc1)c1ccc(CN2CCc3ccccc3C2)cc1.O=S(Cl)Cl
InChIInChI=1S/C30H33N3O4S.C24H23NO4S.C6H12N2O.C6H15N.Cl2OS/c1-23(34)32-16-18-33(19-17-32)38(36,37)29-12-8-24(9-13-29)20-30(35)27-10-6-25(7-11-27)21-31-15-14-26-4-2-3-5-28(26)22-31;26-24(15-18-7-11-23(12-8-18)30(27,28)29)21-9-5-19(6-10-21)16-25-14-13-20-3-1-2-4-22(20)17-25;1-6(9)8-4-2-7-3-5-8;1-4-7(5-2)6-3;1-4(2)3/h2-13H,14-22H2,1H3;1-12H,13-17H2,(H,27,28,29);7H,2-5H2,1H3;4-6H2,1-3H3;
InChIKeyFHNJSZBQRDIKRA-UHFFFAOYSA-N
MW1301.54 g/mol
LogP9.27
Rot. Bonds16

About 2-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]ethanone;N,N-diethylethanamine;4-[2-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]-2-oxoethyl]benzenesulfonic acid;1-piperazin-1-ylethanone;thionyl dichloride

2-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]ethanone;N,N-diethylethanamine;4-[2-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]-2-oxoethyl]benzenesulfonic acid;1-piperazin-1-ylethanone;thionyl dichloride (PubChem CID 158034042) has the molecular formula C66H83Cl2N7O10S3 and a molecular weight of 1301.54 g/mol. Its IUPAC name is 2-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]ethanone;N,N-diethylethanamine;4-[2-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]-2-oxoethyl]benzenesulfonic acid;1-piperazin-1-ylethanone;thionyl dichloride.

Molecular Properties

Compound Name2-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]ethanone;N,N-diethylethanamine;4-[2-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]-2-oxoethyl]benzenesulfonic acid;1-piperazin-1-ylethanone;thionyl dichloride
PubChem CID158034042
Molecular FormulaC66H83Cl2N7O10S3
Molecular Weight1301.54 g/mol
Exact Mass1299.47
IUPAC Name2-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]ethanone;N,N-diethylethanamine;4-[2-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]-2-oxoethyl]benzenesulfonic acid;1-piperazin-1-ylethanone;thionyl dichloride
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccc(CC(=O)c3ccc(CN4CCc5ccccc5C4)cc3)cc2)CC1.CC(=O)N1CCNCC1.CCN(CC)CC.O=C(Cc1ccc(S(=O)(=O)O)cc1)c1ccc(CN2CCc3ccccc3C2)cc1.O=S(Cl)Cl
InChIInChI=1S/C30H33N3O4S.C24H23NO4S.C6H12N2O.C6H15N.Cl2OS/c1-23(34)32-16-18-33(19-17-32)38(36,37)29-12-8-24(9-13-29)20-30(35)27-10-6-25(7-11-27)21-31-15-14-26-4-2-3-5-28(26)22-31;26-24(15-18-7-11-23(12-8-18)30(27,28)29)21-9-5-19(6-10-21)16-25-14-13-20-3-1-2-4-22(20)17-25;1-6(9)8-4-2-7-3-5-8;1-4-7(5-2)6-3;1-4(2)3/h2-13H,14-22H2,1H3;1-12H,13-17H2,(H,27,28,29);7H,2-5H2,1H3;4-6H2,1-3H3;
InChIKeyFHNJSZBQRDIKRA-UHFFFAOYSA-N
XLogP9.27
TPSA205.33 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001301.54
LogP ≤ 59.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]ethanone;N,N-diethylethanamine;4-[2-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]-2-oxoethyl]benzenesulfonic acid;1-piperazin-1-ylethanone;thionyl dichloride with MolForge

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Related Compounds

N-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 90448638
N-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 140701304
4-[[3,4-dihydro-1H-isoquinolin-2-ylsulfonyl(methyl)amino]methyl]benzoic acid;1-piperazin-1-ylethanone
CID 175242885
tert-butyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]piperazine-1-carboxylate
CID 59826012
2,3-dihydroindol-1-yl-[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methanone
CID 38106390
N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43918029
7-[4-(piperazin-1-ylmethyl)phenyl]sulfonyl-6,8-dihydro-5H-1,7-naphthyridine
CID 59826295
3-(diethylamino)-1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 110422421
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 92679944
1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide
CID 38107052
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 26202246
1-(4-acetylphenyl)-2-(4-morpholin-4-ylsulfonylphenyl)ethanone
CID 162164234

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]ethanone;N,N-diethylethanamine;4-[2-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]-2-oxoethyl]benzenesulfonic acid;1-piperazin-1-ylethanone;thionyl dichloride?
The IUPAC name of 2-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]ethanone;N,N-diethylethanamine;4-[2-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]-2-oxoethyl]benzenesulfonic acid;1-piperazin-1-ylethanone;thionyl dichloride (CID 158034042) is 2-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]ethanone;N,N-diethylethanamine;4-[2-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]-2-oxoethyl]benzenesulfonic acid;1-piperazin-1-ylethanone;thionyl dichloride.
What is the SMILES notation for 2-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]ethanone;N,N-diethylethanamine;4-[2-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]-2-oxoethyl]benzenesulfonic acid;1-piperazin-1-ylethanone;thionyl dichloride?
The canonical SMILES for 2-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]ethanone;N,N-diethylethanamine;4-[2-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]-2-oxoethyl]benzenesulfonic acid;1-piperazin-1-ylethanone;thionyl dichloride is CC(=O)N1CCN(S(=O)(=O)c2ccc(CC(=O)c3ccc(CN4CCc5ccccc5C4)cc3)cc2)CC1.CC(=O)N1CCNCC1.CCN(CC)CC.O=C(Cc1ccc(S(=O)(=O)O)cc1)c1ccc(CN2CCc3ccccc3C2)cc1.O=S(Cl)Cl.
What is the InChIKey of 2-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]ethanone;N,N-diethylethanamine;4-[2-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]-2-oxoethyl]benzenesulfonic acid;1-piperazin-1-ylethanone;thionyl dichloride?
The InChIKey is FHNJSZBQRDIKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O4S.C24H23NO4S.C6H12N2O.C6H15N.Cl2OS/c1-23(34)32-16-18-33(19-17-32)38(36,37)29-12-8-24(9-13-29)20-30(35)27-10-6-25(7-11-27)21-31-15-14-26-4-2-3-5-28(26)22-31;26-24(15-18-7-11-23(12-8-18)30(27,28)29)21-9-5-19(6-10-21)16-25-14-13-20-3-1-2-4-22(20)17-25;1-6(9)8-4-2-7-3-5-8;1-4-7(5-2)6-3;1-4(2)3/h2-13H,14-22H2,1H3;1-12H,13-17H2,(H,27,28,29);7H,2-5H2,1H3;4-6H2,1-3H3;.
What are the key properties of 2-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]ethanone;N,N-diethylethanamine;4-[2-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]-2-oxoethyl]benzenesulfonic acid;1-piperazin-1-ylethanone;thionyl dichloride?
2-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]ethanone;N,N-diethylethanamine;4-[2-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]-2-oxoethyl]benzenesulfonic acid;1-piperazin-1-ylethanone;thionyl dichloride has a molecular weight of 1301.54 g/mol, XLogP of 9.27, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]ethanone;N,N-diethylethanamine;4-[2-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]-2-oxoethyl]benzenesulfonic acid;1-piperazin-1-ylethanone;thionyl dichloride is sourced from PubChem (CID 158034042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).