N-[4-[[1-[3-[(E)-(2-bromophenyl)methylideneamino]-4-oxoquinazolin-2-yl]-2-phenylethyl]sulfamoyl]phenyl]acetamide

C31H26BrN5O4S — CID 155548904

IUPACN-[4-[[1-[3-[(E)-(2-bromophenyl)methylideneamino]-4-oxoquinazolin-2-yl]-2-phenylethyl]sulfamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)NC(Cc2ccccc2)c2nc3ccccc3c(=O)n2/N=C/c2ccccc2Br)cc1
InChIInChI=1S/C31H26BrN5O4S/c1-21(38)34-24-15-17-25(18-16-24)42(40,41)36-29(19-22-9-3-2-4-10-22)30-35-28-14-8-6-12-26(28)31(39)37(30)33-20-23-11-5-7-13-27(23)32/h2-18,20,29,36H,19H2,1H3,(H,34,38)/b33-20+
InChIKeyOSDWVRUVSQDCMV-FMFFXOCNSA-N
MW644.55 g/mol
LogP5.26
Rot. Bonds9

About N-[4-[[1-[3-[(E)-(2-bromophenyl)methylideneamino]-4-oxoquinazolin-2-yl]-2-phenylethyl]sulfamoyl]phenyl]acetamide

N-[4-[[1-[3-[(E)-(2-bromophenyl)methylideneamino]-4-oxoquinazolin-2-yl]-2-phenylethyl]sulfamoyl]phenyl]acetamide (PubChem CID 155548904) has the molecular formula C31H26BrN5O4S and a molecular weight of 644.55 g/mol. Its IUPAC name is N-[4-[[1-[3-[(E)-(2-bromophenyl)methylideneamino]-4-oxoquinazolin-2-yl]-2-phenylethyl]sulfamoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[1-[3-[(E)-(2-bromophenyl)methylideneamino]-4-oxoquinazolin-2-yl]-2-phenylethyl]sulfamoyl]phenyl]acetamide
PubChem CID155548904
Molecular FormulaC31H26BrN5O4S
Molecular Weight644.55 g/mol
Exact Mass643.09
IUPAC NameN-[4-[[1-[3-[(E)-(2-bromophenyl)methylideneamino]-4-oxoquinazolin-2-yl]-2-phenylethyl]sulfamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)NC(Cc2ccccc2)c2nc3ccccc3c(=O)n2/N=C/c2ccccc2Br)cc1
InChIInChI=1S/C31H26BrN5O4S/c1-21(38)34-24-15-17-25(18-16-24)42(40,41)36-29(19-22-9-3-2-4-10-22)30-35-28-14-8-6-12-26(28)31(39)37(30)33-20-23-11-5-7-13-27(23)32/h2-18,20,29,36H,19H2,1H3,(H,34,38)/b33-20+
InChIKeyOSDWVRUVSQDCMV-FMFFXOCNSA-N
XLogP5.26
TPSA122.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.55
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-(2-bromophenyl)methylideneamino]-2-methylquinazolin-4-one
CID 6908041
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 983566
ethyl (2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoate
CID 7112317
[2-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] benzoate
CID 126154336
2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]-N-(4-chlorophenyl)acetamide
CID 126288643
(2S)-N-(4-bromophenyl)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanamide
CID 98302323
2-[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126318458
2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-phenylacetamide
CID 126317816
N-[4-[5-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]furan-2-yl]phenyl]sulfonylacetamide
CID 126299747
2-[1-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxy-N-(4-chlorophenyl)acetamide
CID 126343395
3-[(benzyl-oxo-phenyl-λ6-sulfanylidene)amino]-2-[(1S)-1-hydroxyethyl]quinazolin-4-one
CID 56641686
N-[4-[1,3-bis(4-fluorophenyl)propan-2-ylsulfamoyl]phenyl]acetamide
CID 20931904

Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-[3-[(E)-(2-bromophenyl)methylideneamino]-4-oxoquinazolin-2-yl]-2-phenylethyl]sulfamoyl]phenyl]acetamide?
The IUPAC name of N-[4-[[1-[3-[(E)-(2-bromophenyl)methylideneamino]-4-oxoquinazolin-2-yl]-2-phenylethyl]sulfamoyl]phenyl]acetamide (CID 155548904) is N-[4-[[1-[3-[(E)-(2-bromophenyl)methylideneamino]-4-oxoquinazolin-2-yl]-2-phenylethyl]sulfamoyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[1-[3-[(E)-(2-bromophenyl)methylideneamino]-4-oxoquinazolin-2-yl]-2-phenylethyl]sulfamoyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[1-[3-[(E)-(2-bromophenyl)methylideneamino]-4-oxoquinazolin-2-yl]-2-phenylethyl]sulfamoyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)NC(Cc2ccccc2)c2nc3ccccc3c(=O)n2/N=C/c2ccccc2Br)cc1.
What is the InChIKey of N-[4-[[1-[3-[(E)-(2-bromophenyl)methylideneamino]-4-oxoquinazolin-2-yl]-2-phenylethyl]sulfamoyl]phenyl]acetamide?
The InChIKey is OSDWVRUVSQDCMV-FMFFXOCNSA-N. The full InChI is InChI=1S/C31H26BrN5O4S/c1-21(38)34-24-15-17-25(18-16-24)42(40,41)36-29(19-22-9-3-2-4-10-22)30-35-28-14-8-6-12-26(28)31(39)37(30)33-20-23-11-5-7-13-27(23)32/h2-18,20,29,36H,19H2,1H3,(H,34,38)/b33-20+.
What are the key properties of N-[4-[[1-[3-[(E)-(2-bromophenyl)methylideneamino]-4-oxoquinazolin-2-yl]-2-phenylethyl]sulfamoyl]phenyl]acetamide?
N-[4-[[1-[3-[(E)-(2-bromophenyl)methylideneamino]-4-oxoquinazolin-2-yl]-2-phenylethyl]sulfamoyl]phenyl]acetamide has a molecular weight of 644.55 g/mol, XLogP of 5.26, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1-[3-[(E)-(2-bromophenyl)methylideneamino]-4-oxoquinazolin-2-yl]-2-phenylethyl]sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 155548904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).