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

C52H56Cl4N8O6S2 — CID 167538294

IUPAC2-[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
SMILESCl.N#Cc1ccccc1S(=O)(=O)Cl.N#Cc1ccccc1S(=O)(=O)N1CCC(C2CCN(c3cc(Cl)c4c(=O)[nH]ccc4c3)CC2)CC1.O=c1[nH]ccc2cc(N3CCC(C4CCNCC4)CC3)cc(Cl)c12
InChIInChI=1S/C26H27ClN4O3S.C19H24ClN3O.C7H4ClNO2S.ClH/c27-23-16-22(15-20-5-10-29-26(32)25(20)23)30-11-6-18(7-12-30)19-8-13-31(14-9-19)35(33,34)24-4-2-1-3-21(24)17-28;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;8-12(10,11)7-4-2-1-3-6(7)5-9;/h1-5,10,15-16,18-19H,6-9,11-14H2,(H,29,32);3,8,11-14,21H,1-2,4-7,9-10H2,(H,22,24);1-4H;1H
InChIKeyBOZRGLDSBAODPV-UHFFFAOYSA-N
MW1095.02 g/mol
LogP9.68
Rot. Bonds7

About 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

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 (PubChem CID 167538294) has the molecular formula C52H56Cl4N8O6S2 and a molecular weight of 1095.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID167538294
Molecular FormulaC52H56Cl4N8O6S2
Molecular Weight1095.02 g/mol
Exact Mass1092.25
IUPAC Name2-[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
SMILESCl.N#Cc1ccccc1S(=O)(=O)Cl.N#Cc1ccccc1S(=O)(=O)N1CCC(C2CCN(c3cc(Cl)c4c(=O)[nH]ccc4c3)CC2)CC1.O=c1[nH]ccc2cc(N3CCC(C4CCNCC4)CC3)cc(Cl)c12
InChIInChI=1S/C26H27ClN4O3S.C19H24ClN3O.C7H4ClNO2S.ClH/c27-23-16-22(15-20-5-10-29-26(32)25(20)23)30-11-6-18(7-12-30)19-8-13-31(14-9-19)35(33,34)24-4-2-1-3-21(24)17-28;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;8-12(10,11)7-4-2-1-3-6(7)5-9;/h1-5,10,15-16,18-19H,6-9,11-14H2,(H,29,32);3,8,11-14,21H,1-2,4-7,9-10H2,(H,22,24);1-4H;1H
InChIKeyBOZRGLDSBAODPV-UHFFFAOYSA-N
XLogP9.68
TPSA203.33 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001095.02
LogP ≤ 59.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

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
8-chloro-6-(4-piperidin-4-ylpiperazin-1-yl)-2H-isoquinolin-1-one
CID 166030784
2-chloro-4-[4-[1-(2-cyanophenyl)sulfonylpiperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide
CID 129145910
2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3305969
2-[4-(6-oxo-1H-pyridin-3-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 110736013
2-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 103834546
2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 9184042
2-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 133352523
2-[4-(2-methyl-3H-benzimidazol-5-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 110643464
2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)benzonitrile
CID 66371644
2-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylbenzonitrile
CID 8868910
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)benzonitrile
CID 102680906

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cl.N#Cc1ccccc1S(=O)(=O)Cl.N#Cc1ccccc1S(=O)(=O)N1CCC(C2CCN(c3cc(Cl)c4c(=O)[nH]ccc4c3)CC2)CC1.O=c1[nH]ccc2cc(N3CCC(C4CCNCC4)CC3)cc(Cl)c12.
What is the InChIKey of 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?
The InChIKey is BOZRGLDSBAODPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O3S.C19H24ClN3O.C7H4ClNO2S.ClH/c27-23-16-22(15-20-5-10-29-26(32)25(20)23)30-11-6-18(7-12-30)19-8-13-31(14-9-19)35(33,34)24-4-2-1-3-21(24)17-28;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;8-12(10,11)7-4-2-1-3-6(7)5-9;/h1-5,10,15-16,18-19H,6-9,11-14H2,(H,29,32);3,8,11-14,21H,1-2,4-7,9-10H2,(H,22,24);1-4H;1H.
What are the key properties of 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?
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 has a molecular weight of 1095.02 g/mol, XLogP of 9.68, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167538294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).