2-chlorobenzenesulfonyl chloride;8-chloro-6-[4-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]piperidin-1-yl]-2H-isoquinolin-1-one;8-chloro-6-(4-piperidin-4-ylpiperidin-1-yl)-2H-isoquinolin-1-one;hydrochloride

C50H56Cl6N6O6S2 — CID 167604182

IUPAC2-chlorobenzenesulfonyl chloride;8-chloro-6-[4-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]piperidin-1-yl]-2H-isoquinolin-1-one;8-chloro-6-(4-piperidin-4-ylpiperidin-1-yl)-2H-isoquinolin-1-one;hydrochloride
SMILESCl.O=S(=O)(Cl)c1ccccc1Cl.O=c1[nH]ccc2cc(N3CCC(C4CCN(S(=O)(=O)c5ccccc5Cl)CC4)CC3)cc(Cl)c12.O=c1[nH]ccc2cc(N3CCC(C4CCNCC4)CC3)cc(Cl)c12
InChIInChI=1S/C25H27Cl2N3O3S.C19H24ClN3O.C6H4Cl2O2S.ClH/c26-21-3-1-2-4-23(21)34(32,33)30-13-8-18(9-14-30)17-6-11-29(12-7-17)20-15-19-5-10-28-25(31)24(19)22(27)16-20;20-17-12-16(11-15-3-8-22-19(24)18(15)17)23-9-4-14(5-10-23)13-1-6-21-7-2-13;7-5-3-1-2-4-6(5)11(8,9)10;/h1-5,10,15-18H,6-9,11-14H2,(H,28,31);3,8,11-14,21H,1-2,4-7,9-10H2,(H,22,24);1-4H;1H
InChIKeyCYTSMQXQRGMGEG-UHFFFAOYSA-N
MW1113.89 g/mol
LogP11.24
Rot. Bonds7

About 2-chlorobenzenesulfonyl chloride;8-chloro-6-[4-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]piperidin-1-yl]-2H-isoquinolin-1-one;8-chloro-6-(4-piperidin-4-ylpiperidin-1-yl)-2H-isoquinolin-1-one;hydrochloride

2-chlorobenzenesulfonyl chloride;8-chloro-6-[4-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]piperidin-1-yl]-2H-isoquinolin-1-one;8-chloro-6-(4-piperidin-4-ylpiperidin-1-yl)-2H-isoquinolin-1-one;hydrochloride (PubChem CID 167604182) has the molecular formula C50H56Cl6N6O6S2 and a molecular weight of 1113.89 g/mol. Its IUPAC name is 2-chlorobenzenesulfonyl chloride;8-chloro-6-[4-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]piperidin-1-yl]-2H-isoquinolin-1-one;8-chloro-6-(4-piperidin-4-ylpiperidin-1-yl)-2H-isoquinolin-1-one;hydrochloride.

Molecular Properties

Compound Name2-chlorobenzenesulfonyl chloride;8-chloro-6-[4-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]piperidin-1-yl]-2H-isoquinolin-1-one;8-chloro-6-(4-piperidin-4-ylpiperidin-1-yl)-2H-isoquinolin-1-one;hydrochloride
PubChem CID167604182
Molecular FormulaC50H56Cl6N6O6S2
Molecular Weight1113.89 g/mol
Exact Mass1110.18
IUPAC Name2-chlorobenzenesulfonyl chloride;8-chloro-6-[4-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]piperidin-1-yl]-2H-isoquinolin-1-one;8-chloro-6-(4-piperidin-4-ylpiperidin-1-yl)-2H-isoquinolin-1-one;hydrochloride
SMILESCl.O=S(=O)(Cl)c1ccccc1Cl.O=c1[nH]ccc2cc(N3CCC(C4CCN(S(=O)(=O)c5ccccc5Cl)CC4)CC3)cc(Cl)c12.O=c1[nH]ccc2cc(N3CCC(C4CCNCC4)CC3)cc(Cl)c12
InChIInChI=1S/C25H27Cl2N3O3S.C19H24ClN3O.C6H4Cl2O2S.ClH/c26-21-3-1-2-4-23(21)34(32,33)30-13-8-18(9-14-30)17-6-11-29(12-7-17)20-15-19-5-10-28-25(31)24(19)22(27)16-20;20-17-12-16(11-15-3-8-22-19(24)18(15)17)23-9-4-14(5-10-23)13-1-6-21-7-2-13;7-5-3-1-2-4-6(5)11(8,9)10;/h1-5,10,15-18H,6-9,11-14H2,(H,28,31);3,8,11-14,21H,1-2,4-7,9-10H2,(H,22,24);1-4H;1H
InChIKeyCYTSMQXQRGMGEG-UHFFFAOYSA-N
XLogP11.24
TPSA155.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001113.89
LogP ≤ 511.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-chlorobenzenesulfonyl chloride;8-chloro-6-[4-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]piperidin-1-yl]-2H-isoquinolin-1-one;8-chloro-6-(4-piperidin-4-ylpiperidin-1-yl)-2H-isoquinolin-1-one;hydrochloride with MolForge

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Related Compounds

2-[4-[1-(8-chloro-1-oxo-2H-isoquinolin-6-yl)piperidin-4-yl]piperidin-1-yl]sulfonylbenzonitrile;8-chloro-6-(4-piperidin-4-ylpiperidin-1-yl)-2H-isoquinolin-1-one;2-cyanobenzenesulfonyl chloride;hydrochloride
CID 167538294
8-chloro-6-(4-piperidin-4-ylpiperazin-1-yl)-2H-isoquinolin-1-one
CID 166030784
3-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-1H-pyridin-2-one
CID 58724188
(1R,2S,6R,7S)-4-(2-chlorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decane;hydrochloride
CID 161309919
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CID 63030799
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CID 7938037
1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride
CID 119975012
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1-(2-chlorophenyl)sulfonyl-4-cyclopropylpiperazine
CID 47454432
(3aR,6aS)-5-(2-chlorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 114042402
3-(chloromethyl)-1-(2-chlorophenyl)sulfonylpyrrolidine
CID 63400465
1-(2,3-dichlorophenyl)sulfonyl-1,4-diazepane;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 2-chlorobenzenesulfonyl chloride;8-chloro-6-[4-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]piperidin-1-yl]-2H-isoquinolin-1-one;8-chloro-6-(4-piperidin-4-ylpiperidin-1-yl)-2H-isoquinolin-1-one;hydrochloride?
The IUPAC name of 2-chlorobenzenesulfonyl chloride;8-chloro-6-[4-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]piperidin-1-yl]-2H-isoquinolin-1-one;8-chloro-6-(4-piperidin-4-ylpiperidin-1-yl)-2H-isoquinolin-1-one;hydrochloride (CID 167604182) is 2-chlorobenzenesulfonyl chloride;8-chloro-6-[4-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]piperidin-1-yl]-2H-isoquinolin-1-one;8-chloro-6-(4-piperidin-4-ylpiperidin-1-yl)-2H-isoquinolin-1-one;hydrochloride.
What is the SMILES notation for 2-chlorobenzenesulfonyl chloride;8-chloro-6-[4-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]piperidin-1-yl]-2H-isoquinolin-1-one;8-chloro-6-(4-piperidin-4-ylpiperidin-1-yl)-2H-isoquinolin-1-one;hydrochloride?
The canonical SMILES for 2-chlorobenzenesulfonyl chloride;8-chloro-6-[4-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]piperidin-1-yl]-2H-isoquinolin-1-one;8-chloro-6-(4-piperidin-4-ylpiperidin-1-yl)-2H-isoquinolin-1-one;hydrochloride is Cl.O=S(=O)(Cl)c1ccccc1Cl.O=c1[nH]ccc2cc(N3CCC(C4CCN(S(=O)(=O)c5ccccc5Cl)CC4)CC3)cc(Cl)c12.O=c1[nH]ccc2cc(N3CCC(C4CCNCC4)CC3)cc(Cl)c12.
What is the InChIKey of 2-chlorobenzenesulfonyl chloride;8-chloro-6-[4-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]piperidin-1-yl]-2H-isoquinolin-1-one;8-chloro-6-(4-piperidin-4-ylpiperidin-1-yl)-2H-isoquinolin-1-one;hydrochloride?
The InChIKey is CYTSMQXQRGMGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2N3O3S.C19H24ClN3O.C6H4Cl2O2S.ClH/c26-21-3-1-2-4-23(21)34(32,33)30-13-8-18(9-14-30)17-6-11-29(12-7-17)20-15-19-5-10-28-25(31)24(19)22(27)16-20;20-17-12-16(11-15-3-8-22-19(24)18(15)17)23-9-4-14(5-10-23)13-1-6-21-7-2-13;7-5-3-1-2-4-6(5)11(8,9)10;/h1-5,10,15-18H,6-9,11-14H2,(H,28,31);3,8,11-14,21H,1-2,4-7,9-10H2,(H,22,24);1-4H;1H.
What are the key properties of 2-chlorobenzenesulfonyl chloride;8-chloro-6-[4-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]piperidin-1-yl]-2H-isoquinolin-1-one;8-chloro-6-(4-piperidin-4-ylpiperidin-1-yl)-2H-isoquinolin-1-one;hydrochloride?
2-chlorobenzenesulfonyl chloride;8-chloro-6-[4-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]piperidin-1-yl]-2H-isoquinolin-1-one;8-chloro-6-(4-piperidin-4-ylpiperidin-1-yl)-2H-isoquinolin-1-one;hydrochloride has a molecular weight of 1113.89 g/mol, XLogP of 11.24, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorobenzenesulfonyl chloride;8-chloro-6-[4-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]piperidin-1-yl]-2H-isoquinolin-1-one;8-chloro-6-(4-piperidin-4-ylpiperidin-1-yl)-2H-isoquinolin-1-one;hydrochloride is sourced from PubChem (CID 167604182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).