4-[2-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide

C18H16N4O3S2 — CID 7875313

IUPAC4-[2-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide
SMILESN#CCSc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C18H16N4O3S2/c19-10-12-26-18-21-16-4-2-1-3-15(16)17(23)22(18)11-9-13-5-7-14(8-6-13)27(20,24)25/h1-8H,9,11-12H2,(H2,20,24,25)
InChIKeySSOMKXSIVVIVPQ-UHFFFAOYSA-N
MW400.49 g/mol
LogP1.90
Rot. Bonds6

About 4-[2-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide

4-[2-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide (PubChem CID 7875313) has the molecular formula C18H16N4O3S2 and a molecular weight of 400.49 g/mol. Its IUPAC name is 4-[2-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide
PubChem CID7875313
Molecular FormulaC18H16N4O3S2
Molecular Weight400.49 g/mol
Exact Mass400.07
IUPAC Name4-[2-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide
SMILESN#CCSc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C18H16N4O3S2/c19-10-12-26-18-21-16-4-2-1-3-15(16)17(23)22(18)11-9-13-5-7-14(8-6-13)27(20,24)25/h1-8H,9,11-12H2,(H2,20,24,25)
InChIKeySSOMKXSIVVIVPQ-UHFFFAOYSA-N
XLogP1.90
TPSA118.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-[2-(1-cyano-2-phenylethyl)sulfanyl-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide
CID 45353609
3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]propyl-diethylazanium
CID 9375415
(2S)-N-tert-butyl-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylpropanamide
CID 27362180
N-[(E)-1-(4-chlorophenyl)ethylideneamino]-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylacetamide
CID 155814228
2-(3-amino-4-oxoquinazolin-2-yl)sulfanylacetonitrile
CID 17024685
methyl 3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]propanoate
CID 9066302
N-[2-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]ethyl]acetamide
CID 3243886
N-benzyl-4-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]butanamide
CID 5097572
2-[4-oxo-3-(2-phenylethyl)-7-(piperidine-1-carbonyl)quinazolin-2-yl]sulfanylacetonitrile
CID 15997017
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-oxo-2-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanylquinazolin-3-yl]propanamide
CID 46369775
N-[(E)-1-(2,5-dimethoxyphenyl)ethylideneamino]-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylacetamide
CID 165416988
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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide (CID 7875313) is 4-[2-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide is N#CCSc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[2-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide?
The InChIKey is SSOMKXSIVVIVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S2/c19-10-12-26-18-21-16-4-2-1-3-15(16)17(23)22(18)11-9-13-5-7-14(8-6-13)27(20,24)25/h1-8H,9,11-12H2,(H2,20,24,25).
What are the key properties of 4-[2-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide?
4-[2-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide has a molecular weight of 400.49 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 7875313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).