4-[[7-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)quinazolin-2-yl]amino]benzenesulfonamide

C23H19N5O3S — CID 67101887

IUPAC4-[[7-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)quinazolin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncc3ccc(-c4ccc5c(c4)CCNC5=O)cc3n2)cc1
InChIInChI=1S/C23H19N5O3S/c24-32(30,31)19-6-4-18(5-7-19)27-23-26-13-17-2-1-15(12-21(17)28-23)14-3-8-20-16(11-14)9-10-25-22(20)29/h1-8,11-13H,9-10H2,(H,25,29)(H2,24,30,31)(H,26,27,28)
InChIKeyYKUZKAGTRSBJFP-UHFFFAOYSA-N
MW445.50 g/mol
LogP2.97
Rot. Bonds4

About 4-[[7-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)quinazolin-2-yl]amino]benzenesulfonamide

4-[[7-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)quinazolin-2-yl]amino]benzenesulfonamide (PubChem CID 67101887) has the molecular formula C23H19N5O3S and a molecular weight of 445.50 g/mol. Its IUPAC name is 4-[[7-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)quinazolin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[7-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)quinazolin-2-yl]amino]benzenesulfonamide
PubChem CID67101887
Molecular FormulaC23H19N5O3S
Molecular Weight445.50 g/mol
Exact Mass445.12
IUPAC Name4-[[7-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)quinazolin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncc3ccc(-c4ccc5c(c4)CCNC5=O)cc3n2)cc1
InChIInChI=1S/C23H19N5O3S/c24-32(30,31)19-6-4-18(5-7-19)27-23-26-13-17-2-1-15(12-21(17)28-23)14-3-8-20-16(11-14)9-10-25-22(20)29/h1-8,11-13H,9-10H2,(H,25,29)(H2,24,30,31)(H,26,27,28)
InChIKeyYKUZKAGTRSBJFP-UHFFFAOYSA-N
XLogP2.97
TPSA127.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)quinazolin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[7-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)quinazolin-2-yl]amino]benzenesulfonamide (CID 67101887) is 4-[[7-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)quinazolin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[7-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)quinazolin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[7-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)quinazolin-2-yl]amino]benzenesulfonamide is NS(=O)(=O)c1ccc(Nc2ncc3ccc(-c4ccc5c(c4)CCNC5=O)cc3n2)cc1.
What is the InChIKey of 4-[[7-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)quinazolin-2-yl]amino]benzenesulfonamide?
The InChIKey is YKUZKAGTRSBJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O3S/c24-32(30,31)19-6-4-18(5-7-19)27-23-26-13-17-2-1-15(12-21(17)28-23)14-3-8-20-16(11-14)9-10-25-22(20)29/h1-8,11-13H,9-10H2,(H,25,29)(H2,24,30,31)(H,26,27,28).
What are the key properties of 4-[[7-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)quinazolin-2-yl]amino]benzenesulfonamide?
4-[[7-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)quinazolin-2-yl]amino]benzenesulfonamide has a molecular weight of 445.50 g/mol, XLogP of 2.97, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)quinazolin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 67101887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).