2-[4-[4-(4-oxoquinazolin-3-yl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile

C26H21N5O4S — CID 24681800

IUPAC2-[4-[4-(4-oxoquinazolin-3-yl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc(-n3cnc4ccccc4c3=O)cc2)CC1
InChIInChI=1S/C26H21N5O4S/c27-17-20-5-1-4-8-24(20)36(34,35)30-15-13-29(14-16-30)25(32)19-9-11-21(12-10-19)31-18-28-23-7-3-2-6-22(23)26(31)33/h1-12,18H,13-16H2
InChIKeyPKJUOJZCNIRSEJ-UHFFFAOYSA-N
MW499.55 g/mol
LogP2.40
Rot. Bonds4

About 2-[4-[4-(4-oxoquinazolin-3-yl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile

2-[4-[4-(4-oxoquinazolin-3-yl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 24681800) has the molecular formula C26H21N5O4S and a molecular weight of 499.55 g/mol. Its IUPAC name is 2-[4-[4-(4-oxoquinazolin-3-yl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-[4-(4-oxoquinazolin-3-yl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID24681800
Molecular FormulaC26H21N5O4S
Molecular Weight499.55 g/mol
Exact Mass499.13
IUPAC Name2-[4-[4-(4-oxoquinazolin-3-yl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc(-n3cnc4ccccc4c3=O)cc2)CC1
InChIInChI=1S/C26H21N5O4S/c27-17-20-5-1-4-8-24(20)36(34,35)30-15-13-29(14-16-30)25(32)19-9-11-21(12-10-19)31-18-28-23-7-3-2-6-22(23)26(31)33/h1-12,18H,13-16H2
InChIKeyPKJUOJZCNIRSEJ-UHFFFAOYSA-N
XLogP2.40
TPSA116.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-[4-(2,4-difluorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]quinazolin-4-one
CID 39966533
3-[4-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]phenyl]quinazolin-4-one
CID 42918205
2-[4-(4-chlorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822428
2-[4-(4-fluorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822354
2-[4-[4-(1,2,4-triazol-1-ylmethyl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 24679916
2-[4-[4-(4-fluorophenoxy)benzoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 24679940
4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid
CID 175456558
2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 26898983
2-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 110805398
[4-(benzimidazol-1-yl)phenyl]-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 17438768
2-[4-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 98404317
3-[4-[3-(methylamino)pyrrolidine-1-carbonyl]phenyl]quinazolin-4-one
CID 86779872

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-oxoquinazolin-3-yl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-[4-(4-oxoquinazolin-3-yl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile (CID 24681800) is 2-[4-[4-(4-oxoquinazolin-3-yl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-[4-(4-oxoquinazolin-3-yl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-[4-(4-oxoquinazolin-3-yl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc(-n3cnc4ccccc4c3=O)cc2)CC1.
What is the InChIKey of 2-[4-[4-(4-oxoquinazolin-3-yl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is PKJUOJZCNIRSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O4S/c27-17-20-5-1-4-8-24(20)36(34,35)30-15-13-29(14-16-30)25(32)19-9-11-21(12-10-19)31-18-28-23-7-3-2-6-22(23)26(31)33/h1-12,18H,13-16H2.
What are the key properties of 2-[4-[4-(4-oxoquinazolin-3-yl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile?
2-[4-[4-(4-oxoquinazolin-3-yl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 499.55 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-oxoquinazolin-3-yl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 24681800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).