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

C24H16Cl2N2O5S — CID 67008150

IUPAC2-[1-[4-[(3,4-dichlorophenyl)sulfonylamino]benzoyl]isoquinolin-4-yl]acetic acid
SMILESO=C(O)Cc1cnc(C(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc2)c2ccccc12
InChIInChI=1S/C24H16Cl2N2O5S/c25-20-10-9-17(12-21(20)26)34(32,33)28-16-7-5-14(6-8-16)24(31)23-19-4-2-1-3-18(19)15(13-27-23)11-22(29)30/h1-10,12-13,28H,11H2,(H,29,30)
InChIKeyYMPXGIZXNHACLP-UHFFFAOYSA-N
MW515.37 g/mol
LogP5.20
Rot. Bonds7

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

2-[1-[4-[(3,4-dichlorophenyl)sulfonylamino]benzoyl]isoquinolin-4-yl]acetic acid (PubChem CID 67008150) has the molecular formula C24H16Cl2N2O5S and a molecular weight of 515.37 g/mol. Its IUPAC name is 2-[1-[4-[(3,4-dichlorophenyl)sulfonylamino]benzoyl]isoquinolin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-[(3,4-dichlorophenyl)sulfonylamino]benzoyl]isoquinolin-4-yl]acetic acid
PubChem CID67008150
Molecular FormulaC24H16Cl2N2O5S
Molecular Weight515.37 g/mol
Exact Mass514.02
IUPAC Name2-[1-[4-[(3,4-dichlorophenyl)sulfonylamino]benzoyl]isoquinolin-4-yl]acetic acid
SMILESO=C(O)Cc1cnc(C(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc2)c2ccccc12
InChIInChI=1S/C24H16Cl2N2O5S/c25-20-10-9-17(12-21(20)26)34(32,33)28-16-7-5-14(6-8-16)24(31)23-19-4-2-1-3-18(19)15(13-27-23)11-22(29)30/h1-10,12-13,28H,11H2,(H,29,30)
InChIKeyYMPXGIZXNHACLP-UHFFFAOYSA-N
XLogP5.20
TPSA113.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.37
LogP ≤ 55.20
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]propanoic acid
CID 67007618
2-[1-[4-[(3,4-dichlorophenyl)carbamoyl]benzoyl]isoquinolin-4-yl]acetic acid
CID 70681415
2-[1-[4-(naphthalene-2-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid
CID 70691973
3,4-dichloro-N-(4-phenoxyphenyl)benzenesulfonamide
CID 21210578
N-benzyl-2-[4-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-N-methylacetamide
CID 27666170
3-[(3,4-dichlorophenyl)sulfonylamino]benzoic acid
CID 2234493
4-[(3,4-dichlorophenyl)sulfonylamino]-N-methoxybenzamide
CID 18154799
N-(2-benzamidoethyl)-3-[(3,4-dichlorophenyl)sulfonylamino]benzamide
CID 24659997
4-[(3,4-dichlorophenyl)sulfonylamino]-N-pentylbenzamide
CID 18279871
N-[4-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]benzenesulfonamide
CID 22782755
1-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-phenylurea
CID 4171462
3-chloro-4-phenacyloxy-N-phenylbenzenesulfonamide
CID 2825046

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[(3,4-dichlorophenyl)sulfonylamino]benzoyl]isoquinolin-4-yl]acetic acid?
The IUPAC name of 2-[1-[4-[(3,4-dichlorophenyl)sulfonylamino]benzoyl]isoquinolin-4-yl]acetic acid (CID 67008150) is 2-[1-[4-[(3,4-dichlorophenyl)sulfonylamino]benzoyl]isoquinolin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-[(3,4-dichlorophenyl)sulfonylamino]benzoyl]isoquinolin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[4-[(3,4-dichlorophenyl)sulfonylamino]benzoyl]isoquinolin-4-yl]acetic acid is O=C(O)Cc1cnc(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]acetic acid?
The InChIKey is YMPXGIZXNHACLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl2N2O5S/c25-20-10-9-17(12-21(20)26)34(32,33)28-16-7-5-14(6-8-16)24(31)23-19-4-2-1-3-18(19)15(13-27-23)11-22(29)30/h1-10,12-13,28H,11H2,(H,29,30).
What are the key properties of 2-[1-[4-[(3,4-dichlorophenyl)sulfonylamino]benzoyl]isoquinolin-4-yl]acetic acid?
2-[1-[4-[(3,4-dichlorophenyl)sulfonylamino]benzoyl]isoquinolin-4-yl]acetic acid has a molecular weight of 515.37 g/mol, XLogP of 5.20, 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]acetic acid is sourced from PubChem (CID 67008150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).