2-[4-[2-[ethyl-[(3-methylphenyl)methyl]amino]acetyl]piperazin-1-yl]sulfonylbenzonitrile

C23H28N4O3S — CID 55648573

IUPAC2-[4-[2-[ethyl-[(3-methylphenyl)methyl]amino]acetyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESCCN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)Cc1cccc(C)c1
InChIInChI=1S/C23H28N4O3S/c1-3-25(17-20-8-6-7-19(2)15-20)18-23(28)26-11-13-27(14-12-26)31(29,30)22-10-5-4-9-21(22)16-24/h4-10,15H,3,11-14,17-18H2,1-2H3
InChIKeySJMQYZRCLGHKST-UHFFFAOYSA-N
MW440.57 g/mol
LogP2.22
Rot. Bonds7

About 2-[4-[2-[ethyl-[(3-methylphenyl)methyl]amino]acetyl]piperazin-1-yl]sulfonylbenzonitrile

2-[4-[2-[ethyl-[(3-methylphenyl)methyl]amino]acetyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 55648573) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is 2-[4-[2-[ethyl-[(3-methylphenyl)methyl]amino]acetyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-[2-[ethyl-[(3-methylphenyl)methyl]amino]acetyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID55648573
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC Name2-[4-[2-[ethyl-[(3-methylphenyl)methyl]amino]acetyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESCCN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)Cc1cccc(C)c1
InChIInChI=1S/C23H28N4O3S/c1-3-25(17-20-8-6-7-19(2)15-20)18-23(28)26-11-13-27(14-12-26)31(29,30)22-10-5-4-9-21(22)16-24/h4-10,15H,3,11-14,17-18H2,1-2H3
InChIKeySJMQYZRCLGHKST-UHFFFAOYSA-N
XLogP2.22
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[2-[(3-chlorophenyl)methyl-ethylamino]acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 52625014
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-[(4-propanoyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile
CID 110796557
2-[4-[3-(2,4-dimethylphenyl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 17488169
ethyl 4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate
CID 9089473
1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-[ethyl(thiophen-2-ylmethyl)amino]ethanone
CID 55410744
2-[4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 24681815
4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid
CID 175456558
4-(2-cyanophenyl)sulfonyl-N-propylpiperazine-1-carboxamide
CID 110811219
2-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 7942120
N-[3-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide
CID 24679879

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[ethyl-[(3-methylphenyl)methyl]amino]acetyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-[2-[ethyl-[(3-methylphenyl)methyl]amino]acetyl]piperazin-1-yl]sulfonylbenzonitrile (CID 55648573) is 2-[4-[2-[ethyl-[(3-methylphenyl)methyl]amino]acetyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-[2-[ethyl-[(3-methylphenyl)methyl]amino]acetyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-[2-[ethyl-[(3-methylphenyl)methyl]amino]acetyl]piperazin-1-yl]sulfonylbenzonitrile is CCN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)Cc1cccc(C)c1.
What is the InChIKey of 2-[4-[2-[ethyl-[(3-methylphenyl)methyl]amino]acetyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is SJMQYZRCLGHKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-3-25(17-20-8-6-7-19(2)15-20)18-23(28)26-11-13-27(14-12-26)31(29,30)22-10-5-4-9-21(22)16-24/h4-10,15H,3,11-14,17-18H2,1-2H3.
What are the key properties of 2-[4-[2-[ethyl-[(3-methylphenyl)methyl]amino]acetyl]piperazin-1-yl]sulfonylbenzonitrile?
2-[4-[2-[ethyl-[(3-methylphenyl)methyl]amino]acetyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 440.57 g/mol, XLogP of 2.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[ethyl-[(3-methylphenyl)methyl]amino]acetyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 55648573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).