N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(7-chloroisoquinolin-1-yl)amino]benzenesulfonamide

C22H16ClN5O2S2 — CID 135186657

IUPACN-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(7-chloroisoquinolin-1-yl)amino]benzenesulfonamide
SMILESO=S(=O)(NCc1ccc2nsnc2c1)c1cccc(Nc2nccc3ccc(Cl)cc23)c1
InChIInChI=1S/C22H16ClN5O2S2/c23-16-6-5-15-8-9-24-22(19(15)11-16)26-17-2-1-3-18(12-17)32(29,30)25-13-14-4-7-20-21(10-14)28-31-27-20/h1-12,25H,13H2,(H,24,26)
InChIKeyQBTGFPDFHKMXQZ-UHFFFAOYSA-N
MW481.99 g/mol
LogP5.11
Rot. Bonds6

About N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(7-chloroisoquinolin-1-yl)amino]benzenesulfonamide

N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(7-chloroisoquinolin-1-yl)amino]benzenesulfonamide (PubChem CID 135186657) has the molecular formula C22H16ClN5O2S2 and a molecular weight of 481.99 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(7-chloroisoquinolin-1-yl)amino]benzenesulfonamide.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(7-chloroisoquinolin-1-yl)amino]benzenesulfonamide
PubChem CID135186657
Molecular FormulaC22H16ClN5O2S2
Molecular Weight481.99 g/mol
Exact Mass481.04
IUPAC NameN-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(7-chloroisoquinolin-1-yl)amino]benzenesulfonamide
SMILESO=S(=O)(NCc1ccc2nsnc2c1)c1cccc(Nc2nccc3ccc(Cl)cc23)c1
InChIInChI=1S/C22H16ClN5O2S2/c23-16-6-5-15-8-9-24-22(19(15)11-16)26-17-2-1-3-18(12-17)32(29,30)25-13-14-4-7-20-21(10-14)28-31-27-20/h1-12,25H,13H2,(H,24,26)
InChIKeyQBTGFPDFHKMXQZ-UHFFFAOYSA-N
XLogP5.11
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.99
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(7-chloroisoquinolin-1-yl)amino]benzenesulfonamide with MolForge

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Related Compounds

3-[(7-chloroisoquinolin-1-yl)amino]-N-[[4-(methylamino)phenyl]methyl]benzenesulfonamide
CID 155349249
3-chloro-N-(quinoxalin-6-ylmethyl)benzenesulfonamide
CID 110672345
3-chloro-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]benzenesulfonamide
CID 110785208
5-chloro-N-[3-(furan-2-ylmethylsulfamoyl)phenyl]-2,1-benzothiazole-3-carboxamide
CID 4071248
3-chloro-N-[(1,2-dimethylbenzimidazol-5-yl)methyl]benzenesulfonamide
CID 110786053
3-chloro-N-[(6-methoxynaphthalen-2-yl)methyl]benzenesulfonamide
CID 46696278
3-chloro-N-(1H-indol-6-ylmethyl)benzenesulfonamide
CID 169029479
N-[[4-(aminomethyl)phenyl]methyl]-3-chlorobenzenesulfonamide
CID 81090139
N-benzyl-3-chlorobenzenesulfonamide
CID 2405255
N-(furan-2-ylmethyl)-3-(thieno[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide
CID 4779851
N-[(4-chlorophenyl)methyl]-2-(methylamino)pyridine-4-sulfonamide
CID 62164890
N-[(3,5-dichlorophenyl)methyl]-3-fluorobenzenesulfonamide
CID 3858076

Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(7-chloroisoquinolin-1-yl)amino]benzenesulfonamide?
The IUPAC name of N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(7-chloroisoquinolin-1-yl)amino]benzenesulfonamide (CID 135186657) is N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(7-chloroisoquinolin-1-yl)amino]benzenesulfonamide.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(7-chloroisoquinolin-1-yl)amino]benzenesulfonamide?
The canonical SMILES for N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(7-chloroisoquinolin-1-yl)amino]benzenesulfonamide is O=S(=O)(NCc1ccc2nsnc2c1)c1cccc(Nc2nccc3ccc(Cl)cc23)c1.
What is the InChIKey of N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(7-chloroisoquinolin-1-yl)amino]benzenesulfonamide?
The InChIKey is QBTGFPDFHKMXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN5O2S2/c23-16-6-5-15-8-9-24-22(19(15)11-16)26-17-2-1-3-18(12-17)32(29,30)25-13-14-4-7-20-21(10-14)28-31-27-20/h1-12,25H,13H2,(H,24,26).
What are the key properties of N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(7-chloroisoquinolin-1-yl)amino]benzenesulfonamide?
N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(7-chloroisoquinolin-1-yl)amino]benzenesulfonamide has a molecular weight of 481.99 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(7-chloroisoquinolin-1-yl)amino]benzenesulfonamide is sourced from PubChem (CID 135186657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).