N-[2-[(4-cyanophenyl)methyl]-4-oxoquinazolin-3-yl]benzenesulfonamide

C22H16N4O3S — CID 21250452

IUPACN-[2-[(4-cyanophenyl)methyl]-4-oxoquinazolin-3-yl]benzenesulfonamide
SMILESN#Cc1ccc(Cc2nc3ccccc3c(=O)n2NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H16N4O3S/c23-15-17-12-10-16(11-13-17)14-21-24-20-9-5-4-8-19(20)22(27)26(21)25-30(28,29)18-6-2-1-3-7-18/h1-13,25H,14H2
InChIKeyDVJWJHHLZFWCGO-UHFFFAOYSA-N
MW416.46 g/mol
LogP2.79
Rot. Bonds5

About N-[2-[(4-cyanophenyl)methyl]-4-oxoquinazolin-3-yl]benzenesulfonamide

N-[2-[(4-cyanophenyl)methyl]-4-oxoquinazolin-3-yl]benzenesulfonamide (PubChem CID 21250452) has the molecular formula C22H16N4O3S and a molecular weight of 416.46 g/mol. Its IUPAC name is N-[2-[(4-cyanophenyl)methyl]-4-oxoquinazolin-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(4-cyanophenyl)methyl]-4-oxoquinazolin-3-yl]benzenesulfonamide
PubChem CID21250452
Molecular FormulaC22H16N4O3S
Molecular Weight416.46 g/mol
Exact Mass416.09
IUPAC NameN-[2-[(4-cyanophenyl)methyl]-4-oxoquinazolin-3-yl]benzenesulfonamide
SMILESN#Cc1ccc(Cc2nc3ccccc3c(=O)n2NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H16N4O3S/c23-15-17-12-10-16(11-13-17)14-21-24-20-9-5-4-8-19(20)22(27)26(21)25-30(28,29)18-6-2-1-3-7-18/h1-13,25H,14H2
InChIKeyDVJWJHHLZFWCGO-UHFFFAOYSA-N
XLogP2.79
TPSA104.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methyl-4-oxoquinazolin-3-yl)benzenesulfonamide
CID 11290013
N-[2-[(4-cyanophenyl)methyl]-1-methylbenzimidazol-4-yl]benzenesulfonamide
CID 23302315
4-(acridin-9-ylmethyl)benzonitrile;hydrochloride
CID 90679767
N-[2-[(4-cyanophenyl)methyl]-1-(2-morpholin-4-ylethyl)benzimidazol-4-yl]benzenesulfonamide
CID 23302602
N-[2-[2-(benzylamino)-2-oxoethyl]-4-oxoquinazolin-3-yl]-2-phenylacetamide
CID 10025480
N-(2-benzyl-4-oxoquinazolin-3-yl)-3,4-dimethoxybenzamide
CID 43816379
4-(2-benzylsulfanyl-4-oxoquinazolin-3-yl)benzonitrile
CID 46664415
(2R)-2-(benzenesulfonamido)-3-(4-cyanophenyl)propanoic acid
CID 1491108
4-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 4011950
3-ethyl-4-oxoquinazoline-2-carbonitrile
CID 10655605
N-(2-methyl-4-oxoquinazolin-3-yl)methanesulfonamide
CID 1257433
4-[[2-(2-phenylethyl)benzimidazol-1-yl]methyl]benzonitrile
CID 39148178

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-cyanophenyl)methyl]-4-oxoquinazolin-3-yl]benzenesulfonamide?
The IUPAC name of N-[2-[(4-cyanophenyl)methyl]-4-oxoquinazolin-3-yl]benzenesulfonamide (CID 21250452) is N-[2-[(4-cyanophenyl)methyl]-4-oxoquinazolin-3-yl]benzenesulfonamide.
What is the SMILES notation for N-[2-[(4-cyanophenyl)methyl]-4-oxoquinazolin-3-yl]benzenesulfonamide?
The canonical SMILES for N-[2-[(4-cyanophenyl)methyl]-4-oxoquinazolin-3-yl]benzenesulfonamide is N#Cc1ccc(Cc2nc3ccccc3c(=O)n2NS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-[2-[(4-cyanophenyl)methyl]-4-oxoquinazolin-3-yl]benzenesulfonamide?
The InChIKey is DVJWJHHLZFWCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O3S/c23-15-17-12-10-16(11-13-17)14-21-24-20-9-5-4-8-19(20)22(27)26(21)25-30(28,29)18-6-2-1-3-7-18/h1-13,25H,14H2.
What are the key properties of N-[2-[(4-cyanophenyl)methyl]-4-oxoquinazolin-3-yl]benzenesulfonamide?
N-[2-[(4-cyanophenyl)methyl]-4-oxoquinazolin-3-yl]benzenesulfonamide has a molecular weight of 416.46 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-cyanophenyl)methyl]-4-oxoquinazolin-3-yl]benzenesulfonamide is sourced from PubChem (CID 21250452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).