4-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile

C18H16BrN3O3S — CID 26559281

IUPAC4-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)cc1
InChIInChI=1S/C18H16BrN3O3S/c19-16-2-1-3-17(12-16)26(24,25)22-10-8-21(9-11-22)18(23)15-6-4-14(13-20)5-7-15/h1-7,12H,8-11H2
InChIKeyHZVDQJZRRFCNOC-UHFFFAOYSA-N
MW434.32 g/mol
LogP2.47
Rot. Bonds3

About 4-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile

4-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile (PubChem CID 26559281) has the molecular formula C18H16BrN3O3S and a molecular weight of 434.32 g/mol. Its IUPAC name is 4-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
PubChem CID26559281
Molecular FormulaC18H16BrN3O3S
Molecular Weight434.32 g/mol
Exact Mass433.01
IUPAC Name4-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)cc1
InChIInChI=1S/C18H16BrN3O3S/c19-16-2-1-3-17(12-16)26(24,25)22-10-8-21(9-11-22)18(23)15-6-4-14(13-20)5-7-15/h1-7,12H,8-11H2
InChIKeyHZVDQJZRRFCNOC-UHFFFAOYSA-N
XLogP2.47
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.32
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(3,4-dichlorophenyl)methanone
CID 26559266
[4-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]phenyl]urea
CID 26064816
4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 27218772
4-[4-(3-bromophenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55703429
[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
CID 55344306
[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 27829290
3-[4-(3-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 4805711
4-[4-(4-propan-2-ylsulfonylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 46490464
[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(5-bromothiophen-2-yl)methanone
CID 26559292
4-[4-[3-(dimethylamino)benzoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 41283435
[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 26559298
4-[4-(4-ethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 4820388

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile (CID 26559281) is 4-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile is N#Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)cc1.
What is the InChIKey of 4-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile?
The InChIKey is HZVDQJZRRFCNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O3S/c19-16-2-1-3-17(12-16)26(24,25)22-10-8-21(9-11-22)18(23)15-6-4-14(13-20)5-7-15/h1-7,12H,8-11H2.
What are the key properties of 4-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile?
4-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile has a molecular weight of 434.32 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 26559281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).