4-[2-[2-(1-cyano-2-phenylethyl)sulfanyl-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide

C25H22N4O3S2 — CID 45353609

IUPAC4-[2-[2-(1-cyano-2-phenylethyl)sulfanyl-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide
SMILESN#CC(Cc1ccccc1)Sc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C25H22N4O3S2/c26-17-20(16-19-6-2-1-3-7-19)33-25-28-23-9-5-4-8-22(23)24(30)29(25)15-14-18-10-12-21(13-11-18)34(27,31)32/h1-13,20H,14-16H2,(H2,27,31,32)
InChIKeyPZMXCJJQNNBJKH-UHFFFAOYSA-N
MW490.61 g/mol
LogP3.51
Rot. Bonds8

About 4-[2-[2-(1-cyano-2-phenylethyl)sulfanyl-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide

4-[2-[2-(1-cyano-2-phenylethyl)sulfanyl-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide (PubChem CID 45353609) has the molecular formula C25H22N4O3S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is 4-[2-[2-(1-cyano-2-phenylethyl)sulfanyl-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[2-(1-cyano-2-phenylethyl)sulfanyl-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide
PubChem CID45353609
Molecular FormulaC25H22N4O3S2
Molecular Weight490.61 g/mol
Exact Mass490.11
IUPAC Name4-[2-[2-(1-cyano-2-phenylethyl)sulfanyl-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide
SMILESN#CC(Cc1ccccc1)Sc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C25H22N4O3S2/c26-17-20(16-19-6-2-1-3-7-19)33-25-28-23-9-5-4-8-22(23)24(30)29(25)15-14-18-10-12-21(13-11-18)34(27,31)32/h1-13,20H,14-16H2,(H2,27,31,32)
InChIKeyPZMXCJJQNNBJKH-UHFFFAOYSA-N
XLogP3.51
TPSA118.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide
CID 7875313
(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-3-(4-methylphenyl)propanenitrile
CID 8520974
(2S)-N-tert-butyl-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylpropanamide
CID 27362180
4-[2-[2-[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide
CID 98407988
2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 46370173
2-[4-oxo-3-[(4-sulfamoylphenyl)methyl]quinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 165417008
N-[(E)-1-(4-chlorophenyl)ethylideneamino]-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylacetamide
CID 155814228
(2S)-2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanenitrile
CID 7557759
2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)butanamide
CID 46370166
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-oxo-2-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanylquinazolin-3-yl]propanamide
CID 46369775
2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]butanamide
CID 46370168
N-[(E)-1-(2,5-dimethoxyphenyl)ethylideneamino]-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylacetamide
CID 165416988

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(1-cyano-2-phenylethyl)sulfanyl-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[2-(1-cyano-2-phenylethyl)sulfanyl-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide (CID 45353609) is 4-[2-[2-(1-cyano-2-phenylethyl)sulfanyl-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[2-(1-cyano-2-phenylethyl)sulfanyl-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[2-(1-cyano-2-phenylethyl)sulfanyl-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide is N#CC(Cc1ccccc1)Sc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[2-[2-(1-cyano-2-phenylethyl)sulfanyl-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide?
The InChIKey is PZMXCJJQNNBJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S2/c26-17-20(16-19-6-2-1-3-7-19)33-25-28-23-9-5-4-8-22(23)24(30)29(25)15-14-18-10-12-21(13-11-18)34(27,31)32/h1-13,20H,14-16H2,(H2,27,31,32).
What are the key properties of 4-[2-[2-(1-cyano-2-phenylethyl)sulfanyl-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide?
4-[2-[2-(1-cyano-2-phenylethyl)sulfanyl-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide has a molecular weight of 490.61 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(1-cyano-2-phenylethyl)sulfanyl-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 45353609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).