2-[(6-fluoro-3-methyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)sulfonylamino]benzoic acid

C20H19FN4O6S — CID 170753374

IUPAC2-[(6-fluoro-3-methyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)sulfonylamino]benzoic acid
SMILESCn1c(N2CCOCC2)nc2c(S(=O)(=O)Nc3ccccc3C(=O)O)cc(F)cc2c1=O
InChIInChI=1S/C20H19FN4O6S/c1-24-18(26)14-10-12(21)11-16(17(14)22-20(24)25-6-8-31-9-7-25)32(29,30)23-15-5-3-2-4-13(15)19(27)28/h2-5,10-11,23H,6-9H2,1H3,(H,27,28)
InChIKeyVGYICTHBGNECHF-UHFFFAOYSA-N
MW462.46 g/mol
LogP1.41
Rot. Bonds5

About 2-[(6-fluoro-3-methyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)sulfonylamino]benzoic acid

2-[(6-fluoro-3-methyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)sulfonylamino]benzoic acid (PubChem CID 170753374) has the molecular formula C20H19FN4O6S and a molecular weight of 462.46 g/mol. Its IUPAC name is 2-[(6-fluoro-3-methyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[(6-fluoro-3-methyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)sulfonylamino]benzoic acid
PubChem CID170753374
Molecular FormulaC20H19FN4O6S
Molecular Weight462.46 g/mol
Exact Mass462.10
IUPAC Name2-[(6-fluoro-3-methyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)sulfonylamino]benzoic acid
SMILESCn1c(N2CCOCC2)nc2c(S(=O)(=O)Nc3ccccc3C(=O)O)cc(F)cc2c1=O
InChIInChI=1S/C20H19FN4O6S/c1-24-18(26)14-10-12(21)11-16(17(14)22-20(24)25-6-8-31-9-7-25)32(29,30)23-15-5-3-2-4-13(15)19(27)28/h2-5,10-11,23H,6-9H2,1H3,(H,27,28)
InChIKeyVGYICTHBGNECHF-UHFFFAOYSA-N
XLogP1.41
TPSA130.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-fluoro-3-methyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)sulfonylamino]benzoic acid?
The IUPAC name of 2-[(6-fluoro-3-methyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)sulfonylamino]benzoic acid (CID 170753374) is 2-[(6-fluoro-3-methyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[(6-fluoro-3-methyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)sulfonylamino]benzoic acid?
The canonical SMILES for 2-[(6-fluoro-3-methyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)sulfonylamino]benzoic acid is Cn1c(N2CCOCC2)nc2c(S(=O)(=O)Nc3ccccc3C(=O)O)cc(F)cc2c1=O.
What is the InChIKey of 2-[(6-fluoro-3-methyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)sulfonylamino]benzoic acid?
The InChIKey is VGYICTHBGNECHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O6S/c1-24-18(26)14-10-12(21)11-16(17(14)22-20(24)25-6-8-31-9-7-25)32(29,30)23-15-5-3-2-4-13(15)19(27)28/h2-5,10-11,23H,6-9H2,1H3,(H,27,28).
What are the key properties of 2-[(6-fluoro-3-methyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)sulfonylamino]benzoic acid?
2-[(6-fluoro-3-methyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)sulfonylamino]benzoic acid has a molecular weight of 462.46 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-fluoro-3-methyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)sulfonylamino]benzoic acid is sourced from PubChem (CID 170753374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).