2-[1-[4-[(3,4-dichlorophenyl)sulfonylamino]benzoyl]isoquinolin-4-yl]propanoic acid

C25H18Cl2N2O5S — CID 67007618

IUPAC2-[1-[4-[(3,4-dichlorophenyl)sulfonylamino]benzoyl]isoquinolin-4-yl]propanoic acid
SMILESCC(C(=O)O)c1cnc(C(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc2)c2ccccc12
InChIInChI=1S/C25H18Cl2N2O5S/c1-14(25(31)32)20-13-28-23(19-5-3-2-4-18(19)20)24(30)15-6-8-16(9-7-15)29-35(33,34)17-10-11-21(26)22(27)12-17/h2-14,29H,1H3,(H,31,32)
InChIKeyMZQCGJVNJIMODG-UHFFFAOYSA-N
MW529.40 g/mol
LogP5.76
Rot. Bonds7

About 2-[1-[4-[(3,4-dichlorophenyl)sulfonylamino]benzoyl]isoquinolin-4-yl]propanoic acid

2-[1-[4-[(3,4-dichlorophenyl)sulfonylamino]benzoyl]isoquinolin-4-yl]propanoic acid (PubChem CID 67007618) has the molecular formula C25H18Cl2N2O5S and a molecular weight of 529.40 g/mol. Its IUPAC name is 2-[1-[4-[(3,4-dichlorophenyl)sulfonylamino]benzoyl]isoquinolin-4-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-[4-[(3,4-dichlorophenyl)sulfonylamino]benzoyl]isoquinolin-4-yl]propanoic acid
PubChem CID67007618
Molecular FormulaC25H18Cl2N2O5S
Molecular Weight529.40 g/mol
Exact Mass528.03
IUPAC Name2-[1-[4-[(3,4-dichlorophenyl)sulfonylamino]benzoyl]isoquinolin-4-yl]propanoic acid
SMILESCC(C(=O)O)c1cnc(C(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc2)c2ccccc12
InChIInChI=1S/C25H18Cl2N2O5S/c1-14(25(31)32)20-13-28-23(19-5-3-2-4-18(19)20)24(30)15-6-8-16(9-7-15)29-35(33,34)17-10-11-21(26)22(27)12-17/h2-14,29H,1H3,(H,31,32)
InChIKeyMZQCGJVNJIMODG-UHFFFAOYSA-N
XLogP5.76
TPSA113.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.40
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[4-[(3,4-dichlorophenyl)sulfonylamino]benzoyl]isoquinolin-4-yl]acetic acid
CID 67008150
4-[(3,4-dichlorophenyl)sulfonylamino]-N-methoxybenzamide
CID 18154799
3,4-dichloro-N-(4-phenoxyphenyl)benzenesulfonamide
CID 21210578
2-[1-[4-[(3,4-dichlorophenyl)carbamoyl]benzoyl]isoquinolin-4-yl]acetic acid
CID 70681415
3-[(3,4-dichlorophenyl)sulfonylamino]-N-propan-2-ylbenzamide
CID 27648381
3-[(3,4-dichlorophenyl)sulfonylamino]benzoic acid
CID 2234493
N-[4-(butan-2-ylamino)phenyl]-3,4-dichlorobenzenesulfonamide
CID 112980530
N-(3-acetylphenyl)-3,4-dichlorobenzenesulfonamide
CID 3702970
4-[(3,4-dichlorophenyl)sulfonylamino]-N-pentylbenzamide
CID 18279871
N-benzyl-2-[4-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-N-methylacetamide
CID 27666170
methyl 2-chloro-5-(phenylsulfamoyl)benzoate
CID 99702882
1-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-phenylurea
CID 4171462

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[(3,4-dichlorophenyl)sulfonylamino]benzoyl]isoquinolin-4-yl]propanoic acid?
The IUPAC name of 2-[1-[4-[(3,4-dichlorophenyl)sulfonylamino]benzoyl]isoquinolin-4-yl]propanoic acid (CID 67007618) is 2-[1-[4-[(3,4-dichlorophenyl)sulfonylamino]benzoyl]isoquinolin-4-yl]propanoic acid.
What is the SMILES notation for 2-[1-[4-[(3,4-dichlorophenyl)sulfonylamino]benzoyl]isoquinolin-4-yl]propanoic acid?
The canonical SMILES for 2-[1-[4-[(3,4-dichlorophenyl)sulfonylamino]benzoyl]isoquinolin-4-yl]propanoic acid is CC(C(=O)O)c1cnc(C(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc2)c2ccccc12.
What is the InChIKey of 2-[1-[4-[(3,4-dichlorophenyl)sulfonylamino]benzoyl]isoquinolin-4-yl]propanoic acid?
The InChIKey is MZQCGJVNJIMODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2N2O5S/c1-14(25(31)32)20-13-28-23(19-5-3-2-4-18(19)20)24(30)15-6-8-16(9-7-15)29-35(33,34)17-10-11-21(26)22(27)12-17/h2-14,29H,1H3,(H,31,32).
What are the key properties of 2-[1-[4-[(3,4-dichlorophenyl)sulfonylamino]benzoyl]isoquinolin-4-yl]propanoic acid?
2-[1-[4-[(3,4-dichlorophenyl)sulfonylamino]benzoyl]isoquinolin-4-yl]propanoic acid has a molecular weight of 529.40 g/mol, XLogP of 5.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[(3,4-dichlorophenyl)sulfonylamino]benzoyl]isoquinolin-4-yl]propanoic acid is sourced from PubChem (CID 67007618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).