4-chloro-N-(7-chloroisoquinolin-5-yl)benzenesulfonamide;4-chloro-N-isoquinolin-8-ylbenzenesulfonamide;N-isoquinolin-8-yl-4-phenylbenzenesulfonamide

C51H37Cl3N6O6S3 — CID 161227937

IUPAC4-chloro-N-(7-chloroisoquinolin-5-yl)benzenesulfonamide;4-chloro-N-isoquinolin-8-ylbenzenesulfonamide;N-isoquinolin-8-yl-4-phenylbenzenesulfonamide
SMILESO=S(=O)(Nc1cc(Cl)cc2cnccc12)c1ccc(Cl)cc1.O=S(=O)(Nc1cccc2ccncc12)c1ccc(-c2ccccc2)cc1.O=S(=O)(Nc1cccc2ccncc12)c1ccc(Cl)cc1
InChIInChI=1S/C21H16N2O2S.C15H10Cl2N2O2S.C15H11ClN2O2S/c24-26(25,23-21-8-4-7-18-13-14-22-15-20(18)21)19-11-9-17(10-12-19)16-5-2-1-3-6-16;16-11-1-3-13(4-2-11)22(20,21)19-15-8-12(17)7-10-9-18-6-5-14(10)15;16-12-4-6-13(7-5-12)21(19,20)18-15-3-1-2-11-8-9-17-10-14(11)15/h1-15,23H;1-9,19H;1-10,18H
InChIKeyUYJGLSNIABUTLF-UHFFFAOYSA-N
MW1032.45 g/mol
LogP12.73
Rot. Bonds10

About 4-chloro-N-(7-chloroisoquinolin-5-yl)benzenesulfonamide;4-chloro-N-isoquinolin-8-ylbenzenesulfonamide;N-isoquinolin-8-yl-4-phenylbenzenesulfonamide

4-chloro-N-(7-chloroisoquinolin-5-yl)benzenesulfonamide;4-chloro-N-isoquinolin-8-ylbenzenesulfonamide;N-isoquinolin-8-yl-4-phenylbenzenesulfonamide (PubChem CID 161227937) has the molecular formula C51H37Cl3N6O6S3 and a molecular weight of 1032.45 g/mol. Its IUPAC name is 4-chloro-N-(7-chloroisoquinolin-5-yl)benzenesulfonamide;4-chloro-N-isoquinolin-8-ylbenzenesulfonamide;N-isoquinolin-8-yl-4-phenylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(7-chloroisoquinolin-5-yl)benzenesulfonamide;4-chloro-N-isoquinolin-8-ylbenzenesulfonamide;N-isoquinolin-8-yl-4-phenylbenzenesulfonamide
PubChem CID161227937
Molecular FormulaC51H37Cl3N6O6S3
Molecular Weight1032.45 g/mol
Exact Mass1030.10
IUPAC Name4-chloro-N-(7-chloroisoquinolin-5-yl)benzenesulfonamide;4-chloro-N-isoquinolin-8-ylbenzenesulfonamide;N-isoquinolin-8-yl-4-phenylbenzenesulfonamide
SMILESO=S(=O)(Nc1cc(Cl)cc2cnccc12)c1ccc(Cl)cc1.O=S(=O)(Nc1cccc2ccncc12)c1ccc(-c2ccccc2)cc1.O=S(=O)(Nc1cccc2ccncc12)c1ccc(Cl)cc1
InChIInChI=1S/C21H16N2O2S.C15H10Cl2N2O2S.C15H11ClN2O2S/c24-26(25,23-21-8-4-7-18-13-14-22-15-20(18)21)19-11-9-17(10-12-19)16-5-2-1-3-6-16;16-11-1-3-13(4-2-11)22(20,21)19-15-8-12(17)7-10-9-18-6-5-14(10)15;16-12-4-6-13(7-5-12)21(19,20)18-15-3-1-2-11-8-9-17-10-14(11)15/h1-15,23H;1-9,19H;1-10,18H
InChIKeyUYJGLSNIABUTLF-UHFFFAOYSA-N
XLogP12.73
TPSA177.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001032.45
LogP ≤ 512.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(7-chloroisoquinolin-5-yl)benzenesulfonamide;4-chloro-N-isoquinolin-8-ylbenzenesulfonamide;N-isoquinolin-8-yl-4-phenylbenzenesulfonamide?
The IUPAC name of 4-chloro-N-(7-chloroisoquinolin-5-yl)benzenesulfonamide;4-chloro-N-isoquinolin-8-ylbenzenesulfonamide;N-isoquinolin-8-yl-4-phenylbenzenesulfonamide (CID 161227937) is 4-chloro-N-(7-chloroisoquinolin-5-yl)benzenesulfonamide;4-chloro-N-isoquinolin-8-ylbenzenesulfonamide;N-isoquinolin-8-yl-4-phenylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(7-chloroisoquinolin-5-yl)benzenesulfonamide;4-chloro-N-isoquinolin-8-ylbenzenesulfonamide;N-isoquinolin-8-yl-4-phenylbenzenesulfonamide?
The canonical SMILES for 4-chloro-N-(7-chloroisoquinolin-5-yl)benzenesulfonamide;4-chloro-N-isoquinolin-8-ylbenzenesulfonamide;N-isoquinolin-8-yl-4-phenylbenzenesulfonamide is O=S(=O)(Nc1cc(Cl)cc2cnccc12)c1ccc(Cl)cc1.O=S(=O)(Nc1cccc2ccncc12)c1ccc(-c2ccccc2)cc1.O=S(=O)(Nc1cccc2ccncc12)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-(7-chloroisoquinolin-5-yl)benzenesulfonamide;4-chloro-N-isoquinolin-8-ylbenzenesulfonamide;N-isoquinolin-8-yl-4-phenylbenzenesulfonamide?
The InChIKey is UYJGLSNIABUTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2S.C15H10Cl2N2O2S.C15H11ClN2O2S/c24-26(25,23-21-8-4-7-18-13-14-22-15-20(18)21)19-11-9-17(10-12-19)16-5-2-1-3-6-16;16-11-1-3-13(4-2-11)22(20,21)19-15-8-12(17)7-10-9-18-6-5-14(10)15;16-12-4-6-13(7-5-12)21(19,20)18-15-3-1-2-11-8-9-17-10-14(11)15/h1-15,23H;1-9,19H;1-10,18H.
What are the key properties of 4-chloro-N-(7-chloroisoquinolin-5-yl)benzenesulfonamide;4-chloro-N-isoquinolin-8-ylbenzenesulfonamide;N-isoquinolin-8-yl-4-phenylbenzenesulfonamide?
4-chloro-N-(7-chloroisoquinolin-5-yl)benzenesulfonamide;4-chloro-N-isoquinolin-8-ylbenzenesulfonamide;N-isoquinolin-8-yl-4-phenylbenzenesulfonamide has a molecular weight of 1032.45 g/mol, XLogP of 12.73, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(7-chloroisoquinolin-5-yl)benzenesulfonamide;4-chloro-N-isoquinolin-8-ylbenzenesulfonamide;N-isoquinolin-8-yl-4-phenylbenzenesulfonamide is sourced from PubChem (CID 161227937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).