2-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-2-(2-methylphenyl)acetonitrile

C20H21N3O4S — CID 110349745

IUPAC2-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-2-(2-methylphenyl)acetonitrile
SMILESCc1ccccc1C(C#N)N1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H21N3O4S/c1-15-4-2-3-5-17(15)18(13-21)22-8-10-23(11-9-22)28(24,25)16-6-7-19-20(12-16)27-14-26-19/h2-7,12,18H,8-11,14H2,1H3
InChIKeyOSLZOIWWFSGONK-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.29
Rot. Bonds4

About 2-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-2-(2-methylphenyl)acetonitrile

2-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-2-(2-methylphenyl)acetonitrile (PubChem CID 110349745) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-2-(2-methylphenyl)acetonitrile.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-2-(2-methylphenyl)acetonitrile
PubChem CID110349745
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name2-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-2-(2-methylphenyl)acetonitrile
SMILESCc1ccccc1C(C#N)N1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H21N3O4S/c1-15-4-2-3-5-17(15)18(13-21)22-8-10-23(11-9-22)28(24,25)16-6-7-19-20(12-16)27-14-26-19/h2-7,12,18H,8-11,14H2,1H3
InChIKeyOSLZOIWWFSGONK-UHFFFAOYSA-N
XLogP2.29
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-2-(2-methylphenyl)acetonitrile
CID 110349739
1-(1,3-benzodioxol-5-ylsulfonyl)-4-(1-phenylethyl)piperazine
CID 113074042
1-(1,3-benzodioxol-5-ylsulfonyl)-4-phenylpiperazine
CID 3153760
1-(1,3-benzodioxol-5-ylsulfonyl)-4-(2-chlorophenyl)piperazine
CID 113076649
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile
CID 110349466
2-(2-methylphenyl)-2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]acetonitrile
CID 110349753
1-(1,3-benzodioxol-5-ylsulfonyl)-4-(2,4-dimethylphenyl)piperazine
CID 113075406
1-[4-(1,3-benzodioxol-5-ylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796917
2-(2-fluorophenyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetonitrile
CID 110349570
(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-[(S)-1,3-benzodioxol-5-yl(cyano)methyl]piperazin-1-yl]acetonitrile
CID 7282964
1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]propan-1-one
CID 110817153
1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-3-methylbutan-1-one
CID 110817736

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-2-(2-methylphenyl)acetonitrile?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-2-(2-methylphenyl)acetonitrile (CID 110349745) is 2-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-2-(2-methylphenyl)acetonitrile.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-2-(2-methylphenyl)acetonitrile?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-2-(2-methylphenyl)acetonitrile is Cc1ccccc1C(C#N)N1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-2-(2-methylphenyl)acetonitrile?
The InChIKey is OSLZOIWWFSGONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-15-4-2-3-5-17(15)18(13-21)22-8-10-23(11-9-22)28(24,25)16-6-7-19-20(12-16)27-14-26-19/h2-7,12,18H,8-11,14H2,1H3.
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-2-(2-methylphenyl)acetonitrile?
2-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-2-(2-methylphenyl)acetonitrile has a molecular weight of 399.47 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-2-(2-methylphenyl)acetonitrile is sourced from PubChem (CID 110349745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).