2-[4-[2-[(3-chlorophenyl)methyl-ethylamino]acetyl]piperazin-1-yl]sulfonylbenzonitrile

C22H25ClN4O3S — CID 52625014

IUPAC2-[4-[2-[(3-chlorophenyl)methyl-ethylamino]acetyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESCCN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)Cc1cccc(Cl)c1
InChIInChI=1S/C22H25ClN4O3S/c1-2-25(16-18-6-5-8-20(23)14-18)17-22(28)26-10-12-27(13-11-26)31(29,30)21-9-4-3-7-19(21)15-24/h3-9,14H,2,10-13,16-17H2,1H3
InChIKeyNUJJTSRLXGSUPI-UHFFFAOYSA-N
MW460.99 g/mol
LogP2.57
Rot. Bonds7

About 2-[4-[2-[(3-chlorophenyl)methyl-ethylamino]acetyl]piperazin-1-yl]sulfonylbenzonitrile

2-[4-[2-[(3-chlorophenyl)methyl-ethylamino]acetyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 52625014) has the molecular formula C22H25ClN4O3S and a molecular weight of 460.99 g/mol. Its IUPAC name is 2-[4-[2-[(3-chlorophenyl)methyl-ethylamino]acetyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-[2-[(3-chlorophenyl)methyl-ethylamino]acetyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID52625014
Molecular FormulaC22H25ClN4O3S
Molecular Weight460.99 g/mol
Exact Mass460.13
IUPAC Name2-[4-[2-[(3-chlorophenyl)methyl-ethylamino]acetyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESCCN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)Cc1cccc(Cl)c1
InChIInChI=1S/C22H25ClN4O3S/c1-2-25(16-18-6-5-8-20(23)14-18)17-22(28)26-10-12-27(13-11-26)31(29,30)21-9-4-3-7-19(21)15-24/h3-9,14H,2,10-13,16-17H2,1H3
InChIKeyNUJJTSRLXGSUPI-UHFFFAOYSA-N
XLogP2.57
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.99
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[2-[ethyl-[(3-methylphenyl)methyl]amino]acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 55648573
2-[4-[2-(N-ethyl-3,5-dimethylanilino)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 52690471
2-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822233
2-[(3-chlorophenyl)methyl-ethylamino]-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone
CID 55827589
1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-[ethyl(thiophen-2-ylmethyl)amino]ethanone
CID 55410744
2-[(4-propanoyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile
CID 110796557
2-[4-(4-chlorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822428
ethyl 4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate
CID 9089473
4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid
CID 175456558
2-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26898924
2-[(3-chlorophenyl)methyl-ethylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 52682337
2-[4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 24681815

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(3-chlorophenyl)methyl-ethylamino]acetyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-[2-[(3-chlorophenyl)methyl-ethylamino]acetyl]piperazin-1-yl]sulfonylbenzonitrile (CID 52625014) is 2-[4-[2-[(3-chlorophenyl)methyl-ethylamino]acetyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-[2-[(3-chlorophenyl)methyl-ethylamino]acetyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-[2-[(3-chlorophenyl)methyl-ethylamino]acetyl]piperazin-1-yl]sulfonylbenzonitrile is CCN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)Cc1cccc(Cl)c1.
What is the InChIKey of 2-[4-[2-[(3-chlorophenyl)methyl-ethylamino]acetyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is NUJJTSRLXGSUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O3S/c1-2-25(16-18-6-5-8-20(23)14-18)17-22(28)26-10-12-27(13-11-26)31(29,30)21-9-4-3-7-19(21)15-24/h3-9,14H,2,10-13,16-17H2,1H3.
What are the key properties of 2-[4-[2-[(3-chlorophenyl)methyl-ethylamino]acetyl]piperazin-1-yl]sulfonylbenzonitrile?
2-[4-[2-[(3-chlorophenyl)methyl-ethylamino]acetyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 460.99 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(3-chlorophenyl)methyl-ethylamino]acetyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 52625014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).