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

C18H16FN3O3S — CID 4805711

IUPAC3-[4-(3-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c1
InChIInChI=1S/C18H16FN3O3S/c19-16-5-2-6-17(12-16)26(24,25)22-9-7-21(8-10-22)18(23)15-4-1-3-14(11-15)13-20/h1-6,11-12H,7-10H2
InChIKeyBDJXCCPKKHVSRM-UHFFFAOYSA-N
MW373.41 g/mol
LogP1.84
Rot. Bonds3

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

3-[4-(3-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile (PubChem CID 4805711) has the molecular formula C18H16FN3O3S and a molecular weight of 373.41 g/mol. Its IUPAC name is 3-[4-(3-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[4-(3-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
PubChem CID4805711
Molecular FormulaC18H16FN3O3S
Molecular Weight373.41 g/mol
Exact Mass373.09
IUPAC Name3-[4-(3-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c1
InChIInChI=1S/C18H16FN3O3S/c19-16-5-2-6-17(12-16)26(24,25)22-9-7-21(8-10-22)18(23)15-4-1-3-14(11-15)13-20/h1-6,11-12H,7-10H2
InChIKeyBDJXCCPKKHVSRM-UHFFFAOYSA-N
XLogP1.84
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[4-(3-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 2711263
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 7769572
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 26558503
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 9369509
[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-(3-fluorophenyl)methanone
CID 39636324
4-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 26559281
3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]benzonitrile
CID 110798451
N-[4-[4-(3-fluorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]acetamide
CID 9369475
(2,4-difluorophenyl)-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 4805726
3-(4-propylsulfonylpiperazine-1-carbonyl)benzonitrile
CID 110818216
(4-fluoro-3-morpholin-4-ylsulfonylphenyl)-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 24983009
3-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile
CID 3726995

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile?
The IUPAC name of 3-[4-(3-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile (CID 4805711) is 3-[4-(3-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[4-(3-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[4-(3-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile is N#Cc1cccc(C(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c1.
What is the InChIKey of 3-[4-(3-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile?
The InChIKey is BDJXCCPKKHVSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O3S/c19-16-5-2-6-17(12-16)26(24,25)22-9-7-21(8-10-22)18(23)15-4-1-3-14(11-15)13-20/h1-6,11-12H,7-10H2.
What are the key properties of 3-[4-(3-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile?
3-[4-(3-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile has a molecular weight of 373.41 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 4805711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).