N-[4-[5-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]furan-2-yl]phenyl]sulfonylacetamide

C21H16N4O6S — CID 4652855

IUPACN-[4-[5-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]furan-2-yl]phenyl]sulfonylacetamide
SMILESCC(=O)NS(=O)(=O)c1ccc(-c2ccc(C=Nn3c(=O)[nH]c4ccccc4c3=O)o2)cc1
InChIInChI=1S/C21H16N4O6S/c1-13(26)24-32(29,30)16-9-6-14(7-10-16)19-11-8-15(31-19)12-22-25-20(27)17-4-2-3-5-18(17)23-21(25)28/h2-12H,1H3,(H,23,28)(H,24,26)
InChIKeyCJLQRKNAUMDPLR-UHFFFAOYSA-N
MW452.45 g/mol
LogP1.66
Rot. Bonds5

About N-[4-[5-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]furan-2-yl]phenyl]sulfonylacetamide

N-[4-[5-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]furan-2-yl]phenyl]sulfonylacetamide (PubChem CID 4652855) has the molecular formula C21H16N4O6S and a molecular weight of 452.45 g/mol. Its IUPAC name is N-[4-[5-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]furan-2-yl]phenyl]sulfonylacetamide.

Molecular Properties

Compound NameN-[4-[5-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]furan-2-yl]phenyl]sulfonylacetamide
PubChem CID4652855
Molecular FormulaC21H16N4O6S
Molecular Weight452.45 g/mol
Exact Mass452.08
IUPAC NameN-[4-[5-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]furan-2-yl]phenyl]sulfonylacetamide
SMILESCC(=O)NS(=O)(=O)c1ccc(-c2ccc(C=Nn3c(=O)[nH]c4ccccc4c3=O)o2)cc1
InChIInChI=1S/C21H16N4O6S/c1-13(26)24-32(29,30)16-9-6-14(7-10-16)19-11-8-15(31-19)12-22-25-20(27)17-4-2-3-5-18(17)23-21(25)28/h2-12H,1H3,(H,23,28)(H,24,26)
InChIKeyCJLQRKNAUMDPLR-UHFFFAOYSA-N
XLogP1.66
TPSA143.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[5-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]furan-2-yl]phenyl]sulfonylacetamide
CID 126299747
N-[4-[5-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]phenyl]sulfonylacetamide
CID 126297198
3-[[5-(dimethylamino)furan-2-yl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3888838
3-[[5-(4-fluorophenyl)furan-2-yl]methylideneamino]-2-phenylquinazolin-4-one
CID 126409974
3-[(Z)-[5-(2-fluorophenyl)furan-2-yl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
CID 9031963
N-[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzamide
CID 4212891
[2,6-dibromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenyl] acetate
CID 3932143
N-[4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]phenyl]sulfonylacetamide
CID 118986285
ethyl (E)-3-[5-[4-(acetylsulfamoyl)phenyl]furan-2-yl]-2-cyanoprop-2-enoate
CID 1273104
N-[4-[5-[(Z)-[1-(4-ethylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]phenyl]sulfonylacetamide
CID 46499397
2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 4575125
2-[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]indol-1-yl]acetic acid
CID 3438652

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]furan-2-yl]phenyl]sulfonylacetamide?
The IUPAC name of N-[4-[5-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]furan-2-yl]phenyl]sulfonylacetamide (CID 4652855) is N-[4-[5-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]furan-2-yl]phenyl]sulfonylacetamide.
What is the SMILES notation for N-[4-[5-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]furan-2-yl]phenyl]sulfonylacetamide?
The canonical SMILES for N-[4-[5-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]furan-2-yl]phenyl]sulfonylacetamide is CC(=O)NS(=O)(=O)c1ccc(-c2ccc(C=Nn3c(=O)[nH]c4ccccc4c3=O)o2)cc1.
What is the InChIKey of N-[4-[5-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]furan-2-yl]phenyl]sulfonylacetamide?
The InChIKey is CJLQRKNAUMDPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O6S/c1-13(26)24-32(29,30)16-9-6-14(7-10-16)19-11-8-15(31-19)12-22-25-20(27)17-4-2-3-5-18(17)23-21(25)28/h2-12H,1H3,(H,23,28)(H,24,26).
What are the key properties of N-[4-[5-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]furan-2-yl]phenyl]sulfonylacetamide?
N-[4-[5-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]furan-2-yl]phenyl]sulfonylacetamide has a molecular weight of 452.45 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]furan-2-yl]phenyl]sulfonylacetamide is sourced from PubChem (CID 4652855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).