2-fluoro-6-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]benzonitrile

C21H22FN3O2S — CID 9025205

IUPAC2-fluoro-6-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1c(F)cccc1N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1
InChIInChI=1S/C21H22FN3O2S/c22-20-6-3-7-21(19(20)15-23)24-10-12-25(13-11-24)28(26,27)18-9-8-16-4-1-2-5-17(16)14-18/h3,6-9,14H,1-2,4-5,10-13H2
InChIKeyMBIAIGHUVYATKB-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.09
Rot. Bonds3

About 2-fluoro-6-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]benzonitrile

2-fluoro-6-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]benzonitrile (PubChem CID 9025205) has the molecular formula C21H22FN3O2S and a molecular weight of 399.49 g/mol. Its IUPAC name is 2-fluoro-6-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]benzonitrile
PubChem CID9025205
Molecular FormulaC21H22FN3O2S
Molecular Weight399.49 g/mol
Exact Mass399.14
IUPAC Name2-fluoro-6-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1c(F)cccc1N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1
InChIInChI=1S/C21H22FN3O2S/c22-20-6-3-7-21(19(20)15-23)24-10-12-25(13-11-24)28(26,27)18-9-8-16-4-1-2-5-17(16)14-18/h3,6-9,14H,1-2,4-5,10-13H2
InChIKeyMBIAIGHUVYATKB-UHFFFAOYSA-N
XLogP3.09
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 2-fluoro-6-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]benzonitrile (CID 9025205) is 2-fluoro-6-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-fluoro-6-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]benzonitrile is N#Cc1c(F)cccc1N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1.
What is the InChIKey of 2-fluoro-6-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]benzonitrile?
The InChIKey is MBIAIGHUVYATKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2S/c22-20-6-3-7-21(19(20)15-23)24-10-12-25(13-11-24)28(26,27)18-9-8-16-4-1-2-5-17(16)14-18/h3,6-9,14H,1-2,4-5,10-13H2.
What are the key properties of 2-fluoro-6-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]benzonitrile?
2-fluoro-6-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]benzonitrile has a molecular weight of 399.49 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 9025205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).