3-[(7-chloroisoquinolin-1-yl)amino]-N-[[4-(methylamino)phenyl]methyl]benzenesulfonamide

C23H21ClN4O2S — CID 155349249

IUPAC3-[(7-chloroisoquinolin-1-yl)amino]-N-[[4-(methylamino)phenyl]methyl]benzenesulfonamide
SMILESCNc1ccc(CNS(=O)(=O)c2cccc(Nc3nccc4ccc(Cl)cc34)c2)cc1
InChIInChI=1S/C23H21ClN4O2S/c1-25-19-9-5-16(6-10-19)15-27-31(29,30)21-4-2-3-20(14-21)28-23-22-13-18(24)8-7-17(22)11-12-26-23/h2-14,25,27H,15H2,1H3,(H,26,28)
InChIKeyXCGUFFBJRSWQQD-UHFFFAOYSA-N
MW452.97 g/mol
LogP5.15
Rot. Bonds7

About 3-[(7-chloroisoquinolin-1-yl)amino]-N-[[4-(methylamino)phenyl]methyl]benzenesulfonamide

3-[(7-chloroisoquinolin-1-yl)amino]-N-[[4-(methylamino)phenyl]methyl]benzenesulfonamide (PubChem CID 155349249) has the molecular formula C23H21ClN4O2S and a molecular weight of 452.97 g/mol. Its IUPAC name is 3-[(7-chloroisoquinolin-1-yl)amino]-N-[[4-(methylamino)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[(7-chloroisoquinolin-1-yl)amino]-N-[[4-(methylamino)phenyl]methyl]benzenesulfonamide
PubChem CID155349249
Molecular FormulaC23H21ClN4O2S
Molecular Weight452.97 g/mol
Exact Mass452.11
IUPAC Name3-[(7-chloroisoquinolin-1-yl)amino]-N-[[4-(methylamino)phenyl]methyl]benzenesulfonamide
SMILESCNc1ccc(CNS(=O)(=O)c2cccc(Nc3nccc4ccc(Cl)cc34)c2)cc1
InChIInChI=1S/C23H21ClN4O2S/c1-25-19-9-5-16(6-10-19)15-27-31(29,30)21-4-2-3-20(14-21)28-23-22-13-18(24)8-7-17(22)11-12-26-23/h2-14,25,27H,15H2,1H3,(H,26,28)
InChIKeyXCGUFFBJRSWQQD-UHFFFAOYSA-N
XLogP5.15
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.97
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[(7-chloroisoquinolin-1-yl)amino]-N-[[4-(methylamino)phenyl]methyl]benzenesulfonamide with MolForge

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Related Compounds

N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(7-chloroisoquinolin-1-yl)amino]benzenesulfonamide
CID 135186657
N-[(4-chlorophenyl)methyl]-2-(methylamino)pyridine-4-sulfonamide
CID 62164890
N-[(3-chlorophenyl)methyl]-4-(methylamino)benzenesulfonamide
CID 62533780
3-chloro-N-(quinoxalin-6-ylmethyl)benzenesulfonamide
CID 110672345
N-[(4-chlorophenyl)methyl]-2-(methylamino)pyridine-3-sulfonamide
CID 62164717
N-[[4-(aminomethyl)phenyl]methyl]-3-chlorobenzenesulfonamide
CID 81090139
N-benzyl-3-chlorobenzenesulfonamide
CID 2405255
3-[(6-chloro-9H-pyrimido[4,5-b]indol-4-yl)amino]-N-methylbenzenesulfonamide
CID 52912194
5-[(7-chloroisoquinolin-1-yl)amino]-N-(pyridin-4-ylmethyl)pyridine-2-carboxamide
CID 135186660
N-benzyl-3-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 69263619
3-chloro-N-[(6-methoxynaphthalen-2-yl)methyl]benzenesulfonamide
CID 46696278
3-chloro-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]benzenesulfonamide
CID 110785208

Frequently Asked Questions

What is the IUPAC name of 3-[(7-chloroisoquinolin-1-yl)amino]-N-[[4-(methylamino)phenyl]methyl]benzenesulfonamide?
The IUPAC name of 3-[(7-chloroisoquinolin-1-yl)amino]-N-[[4-(methylamino)phenyl]methyl]benzenesulfonamide (CID 155349249) is 3-[(7-chloroisoquinolin-1-yl)amino]-N-[[4-(methylamino)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 3-[(7-chloroisoquinolin-1-yl)amino]-N-[[4-(methylamino)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 3-[(7-chloroisoquinolin-1-yl)amino]-N-[[4-(methylamino)phenyl]methyl]benzenesulfonamide is CNc1ccc(CNS(=O)(=O)c2cccc(Nc3nccc4ccc(Cl)cc34)c2)cc1.
What is the InChIKey of 3-[(7-chloroisoquinolin-1-yl)amino]-N-[[4-(methylamino)phenyl]methyl]benzenesulfonamide?
The InChIKey is XCGUFFBJRSWQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O2S/c1-25-19-9-5-16(6-10-19)15-27-31(29,30)21-4-2-3-20(14-21)28-23-22-13-18(24)8-7-17(22)11-12-26-23/h2-14,25,27H,15H2,1H3,(H,26,28).
What are the key properties of 3-[(7-chloroisoquinolin-1-yl)amino]-N-[[4-(methylamino)phenyl]methyl]benzenesulfonamide?
3-[(7-chloroisoquinolin-1-yl)amino]-N-[[4-(methylamino)phenyl]methyl]benzenesulfonamide has a molecular weight of 452.97 g/mol, XLogP of 5.15, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-chloroisoquinolin-1-yl)amino]-N-[[4-(methylamino)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 155349249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).