3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile

C19H21N3O3S — CID 8746367

IUPAC3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
SMILESCOc1ccc(S(=O)(=O)N2CCN(Cc3cccc(C#N)c3)CC2)cc1
InChIInChI=1S/C19H21N3O3S/c1-25-18-5-7-19(8-6-18)26(23,24)22-11-9-21(10-12-22)15-17-4-2-3-16(13-17)14-20/h2-8,13H,9-12,15H2,1H3
InChIKeyFECNKBSREIWCQV-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.07
Rot. Bonds5

About 3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile

3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile (PubChem CID 8746367) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
PubChem CID8746367
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
SMILESCOc1ccc(S(=O)(=O)N2CCN(Cc3cccc(C#N)c3)CC2)cc1
InChIInChI=1S/C19H21N3O3S/c1-25-18-5-7-19(8-6-18)26(23,24)22-11-9-21(10-12-22)15-17-4-2-3-16(13-17)14-20/h2-8,13H,9-12,15H2,1H3
InChIKeyFECNKBSREIWCQV-UHFFFAOYSA-N
XLogP2.07
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 9435691
3-[[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 32705328
1-[(3-chlorophenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine;oxalic acid
CID 17366067
1-(4-ethoxyphenyl)sulfonyl-4-[(4-methoxyphenyl)methyl]piperazine
CID 38253871
4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile
CID 26667752
4-[4-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 55922548
3-[[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 137339173
1-(4-methoxyphenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 998107
3-[[4-[4-(3-cyanophenyl)sulfonylpiperazin-1-yl]piperidin-1-yl]methyl]benzonitrile
CID 24736283
1-[(3-chlorophenyl)methyl]-4-(4-ethoxyphenyl)sulfonylpiperazine
CID 8746856
4-[4-[(3-pyridin-4-ylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 91800813
4-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 8802430

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile (CID 8746367) is 3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile is COc1ccc(S(=O)(=O)N2CCN(Cc3cccc(C#N)c3)CC2)cc1.
What is the InChIKey of 3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile?
The InChIKey is FECNKBSREIWCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-25-18-5-7-19(8-6-18)26(23,24)22-11-9-21(10-12-22)15-17-4-2-3-16(13-17)14-20/h2-8,13H,9-12,15H2,1H3.
What are the key properties of 3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile?
3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile has a molecular weight of 371.46 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 8746367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).