N-[4-[5-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]furan-2-yl]phenyl]sulfonylacetamide

C24H21BrN4O5S — CID 126299747

IUPACN-[4-[5-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]furan-2-yl]phenyl]sulfonylacetamide
SMILESCC(=O)NS(=O)(=O)c1ccc(-c2ccc(C=Nn3c(C(C)C)nc4ccc(Br)cc4c3=O)o2)cc1
InChIInChI=1S/C24H21BrN4O5S/c1-14(2)23-27-21-10-6-17(25)12-20(21)24(31)29(23)26-13-18-7-11-22(34-18)16-4-8-19(9-5-16)35(32,33)28-15(3)30/h4-14H,1-3H3,(H,28,30)
InChIKeyKXGXKZMPJJFAPU-UHFFFAOYSA-N
MW557.43 g/mol
LogP4.25
Rot. Bonds6

About N-[4-[5-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]furan-2-yl]phenyl]sulfonylacetamide

N-[4-[5-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]furan-2-yl]phenyl]sulfonylacetamide (PubChem CID 126299747) has the molecular formula C24H21BrN4O5S and a molecular weight of 557.43 g/mol. Its IUPAC name is N-[4-[5-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]furan-2-yl]phenyl]sulfonylacetamide.

Molecular Properties

Compound NameN-[4-[5-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]furan-2-yl]phenyl]sulfonylacetamide
PubChem CID126299747
Molecular FormulaC24H21BrN4O5S
Molecular Weight557.43 g/mol
Exact Mass556.04
IUPAC NameN-[4-[5-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]furan-2-yl]phenyl]sulfonylacetamide
SMILESCC(=O)NS(=O)(=O)c1ccc(-c2ccc(C=Nn3c(C(C)C)nc4ccc(Br)cc4c3=O)o2)cc1
InChIInChI=1S/C24H21BrN4O5S/c1-14(2)23-27-21-10-6-17(25)12-20(21)24(31)29(23)26-13-18-7-11-22(34-18)16-4-8-19(9-5-16)35(32,33)28-15(3)30/h4-14H,1-3H3,(H,28,30)
InChIKeyKXGXKZMPJJFAPU-UHFFFAOYSA-N
XLogP4.25
TPSA123.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.43
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126297013
N-[4-[5-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]furan-2-yl]phenyl]sulfonylacetamide
CID 4652855
4-[5-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]-2-chlorobenzoic acid
CID 126327590
6-bromo-2-[(2S)-butan-2-yl]-3-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]quinazolin-4-one
CID 126322672
N-[4-[5-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]phenyl]sulfonylacetamide
CID 126297198
2-[5-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoic acid
CID 126327925
(2R)-2-[4-bromo-2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126280377
6-bromo-3-[[5-(2-bromo-4-fluorophenyl)furan-2-yl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126337813
6-bromo-2-[(2S)-butan-2-yl]-3-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]quinazolin-4-one
CID 126338108
6-bromo-3-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-ethylquinazolin-4-one
CID 126282492
3-[5-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]benzoic acid
CID 126302722
6-bromo-3-[[4-(dimethylamino)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126291690

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]furan-2-yl]phenyl]sulfonylacetamide?
The IUPAC name of N-[4-[5-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]furan-2-yl]phenyl]sulfonylacetamide (CID 126299747) is N-[4-[5-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]furan-2-yl]phenyl]sulfonylacetamide.
What is the SMILES notation for N-[4-[5-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]furan-2-yl]phenyl]sulfonylacetamide?
The canonical SMILES for N-[4-[5-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]furan-2-yl]phenyl]sulfonylacetamide is CC(=O)NS(=O)(=O)c1ccc(-c2ccc(C=Nn3c(C(C)C)nc4ccc(Br)cc4c3=O)o2)cc1.
What is the InChIKey of N-[4-[5-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]furan-2-yl]phenyl]sulfonylacetamide?
The InChIKey is KXGXKZMPJJFAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN4O5S/c1-14(2)23-27-21-10-6-17(25)12-20(21)24(31)29(23)26-13-18-7-11-22(34-18)16-4-8-19(9-5-16)35(32,33)28-15(3)30/h4-14H,1-3H3,(H,28,30).
What are the key properties of N-[4-[5-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]furan-2-yl]phenyl]sulfonylacetamide?
N-[4-[5-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]furan-2-yl]phenyl]sulfonylacetamide has a molecular weight of 557.43 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]furan-2-yl]phenyl]sulfonylacetamide is sourced from PubChem (CID 126299747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).