3-[4-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]phenyl]quinazolin-4-one

C25H21BrN4O4S — CID 42918205

IUPAC3-[4-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]phenyl]quinazolin-4-one
SMILESO=C(c1ccc(-n2cnc3ccccc3c2=O)cc1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C25H21BrN4O4S/c26-19-4-3-5-21(16-19)35(33,34)29-14-12-28(13-15-29)24(31)18-8-10-20(11-9-18)30-17-27-23-7-2-1-6-22(23)25(30)32/h1-11,16-17H,12-15H2
InChIKeyUUOYDMMRZOXDDW-UHFFFAOYSA-N
MW553.44 g/mol
LogP3.29
Rot. Bonds4

About 3-[4-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]phenyl]quinazolin-4-one

3-[4-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]phenyl]quinazolin-4-one (PubChem CID 42918205) has the molecular formula C25H21BrN4O4S and a molecular weight of 553.44 g/mol. Its IUPAC name is 3-[4-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]phenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[4-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]phenyl]quinazolin-4-one
PubChem CID42918205
Molecular FormulaC25H21BrN4O4S
Molecular Weight553.44 g/mol
Exact Mass552.05
IUPAC Name3-[4-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]phenyl]quinazolin-4-one
SMILESO=C(c1ccc(-n2cnc3ccccc3c2=O)cc1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C25H21BrN4O4S/c26-19-4-3-5-21(16-19)35(33,34)29-14-12-28(13-15-29)24(31)18-8-10-20(11-9-18)30-17-27-23-7-2-1-6-22(23)25(30)32/h1-11,16-17H,12-15H2
InChIKeyUUOYDMMRZOXDDW-UHFFFAOYSA-N
XLogP3.29
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.44
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[4-(2,4-difluorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]quinazolin-4-one
CID 39966533
2-[4-[4-(4-oxoquinazolin-3-yl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 24681800
[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(3,4-dichlorophenyl)methanone
CID 26559266
4-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 26559281
[4-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]phenyl]urea
CID 26064816
[4-(benzimidazol-1-yl)phenyl]-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 17438768
3-[4-[3-(methylamino)pyrrolidine-1-carbonyl]phenyl]quinazolin-4-one
CID 86779872
3-[4-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carbonyl]phenyl]quinazolin-4-one
CID 24515334
[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 27829290
6-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
CID 31239886
[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(5-bromothiophen-2-yl)methanone
CID 26559292
[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
CID 55344306

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]phenyl]quinazolin-4-one?
The IUPAC name of 3-[4-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]phenyl]quinazolin-4-one (CID 42918205) is 3-[4-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]phenyl]quinazolin-4-one.
What is the SMILES notation for 3-[4-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]phenyl]quinazolin-4-one?
The canonical SMILES for 3-[4-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]phenyl]quinazolin-4-one is O=C(c1ccc(-n2cnc3ccccc3c2=O)cc1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1.
What is the InChIKey of 3-[4-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]phenyl]quinazolin-4-one?
The InChIKey is UUOYDMMRZOXDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN4O4S/c26-19-4-3-5-21(16-19)35(33,34)29-14-12-28(13-15-29)24(31)18-8-10-20(11-9-18)30-17-27-23-7-2-1-6-22(23)25(30)32/h1-11,16-17H,12-15H2.
What are the key properties of 3-[4-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]phenyl]quinazolin-4-one?
3-[4-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]phenyl]quinazolin-4-one has a molecular weight of 553.44 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]phenyl]quinazolin-4-one is sourced from PubChem (CID 42918205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).