3-[4-[3-ethyl-1-(2-methylpropanoyl)pyrrolidin-3-yl]piperazin-1-yl]sulfonylbenzonitrile

C21H30N4O3S — CID 53194150

IUPAC3-[4-[3-ethyl-1-(2-methylpropanoyl)pyrrolidin-3-yl]piperazin-1-yl]sulfonylbenzonitrile
SMILESCCC1(N2CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)CCN(C(=O)C(C)C)C1
InChIInChI=1S/C21H30N4O3S/c1-4-21(8-9-23(16-21)20(26)17(2)3)24-10-12-25(13-11-24)29(27,28)19-7-5-6-18(14-19)15-22/h5-7,14,17H,4,8-13,16H2,1-3H3
InChIKeyQIUCXXAXMYPKOV-UHFFFAOYSA-N
MW418.56 g/mol
LogP1.90
Rot. Bonds5

About 3-[4-[3-ethyl-1-(2-methylpropanoyl)pyrrolidin-3-yl]piperazin-1-yl]sulfonylbenzonitrile

3-[4-[3-ethyl-1-(2-methylpropanoyl)pyrrolidin-3-yl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 53194150) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is 3-[4-[3-ethyl-1-(2-methylpropanoyl)pyrrolidin-3-yl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-[4-[3-ethyl-1-(2-methylpropanoyl)pyrrolidin-3-yl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID53194150
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC Name3-[4-[3-ethyl-1-(2-methylpropanoyl)pyrrolidin-3-yl]piperazin-1-yl]sulfonylbenzonitrile
SMILESCCC1(N2CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)CCN(C(=O)C(C)C)C1
InChIInChI=1S/C21H30N4O3S/c1-4-21(8-9-23(16-21)20(26)17(2)3)24-10-12-25(13-11-24)29(27,28)19-7-5-6-18(14-19)15-22/h5-7,14,17H,4,8-13,16H2,1-3H3
InChIKeyQIUCXXAXMYPKOV-UHFFFAOYSA-N
XLogP1.90
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S)-3-[4-(4-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-3-ethylpyrrolidin-1-yl]-2-methylpropan-1-one
CID 95112195
1-[3-ethyl-3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one
CID 53194146
3-(4-ethylpiperazin-1-yl)sulfonylbenzonitrile
CID 7975716
3-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile
CID 3726995
3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 86928453
3-[4-methyl-4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile
CID 115304710
3-(3-propan-2-ylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 76775717
3-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 2711263
3-[4-(2,6-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3376682
3-[4-(3-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 4805711
3-[(3aR,6aS)-2-acetyl-5-ethyl-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-yl]sulfonylbenzonitrile
CID 124800193
3-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 56832463

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-ethyl-1-(2-methylpropanoyl)pyrrolidin-3-yl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 3-[4-[3-ethyl-1-(2-methylpropanoyl)pyrrolidin-3-yl]piperazin-1-yl]sulfonylbenzonitrile (CID 53194150) is 3-[4-[3-ethyl-1-(2-methylpropanoyl)pyrrolidin-3-yl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-[4-[3-ethyl-1-(2-methylpropanoyl)pyrrolidin-3-yl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-[4-[3-ethyl-1-(2-methylpropanoyl)pyrrolidin-3-yl]piperazin-1-yl]sulfonylbenzonitrile is CCC1(N2CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)CCN(C(=O)C(C)C)C1.
What is the InChIKey of 3-[4-[3-ethyl-1-(2-methylpropanoyl)pyrrolidin-3-yl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is QIUCXXAXMYPKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-4-21(8-9-23(16-21)20(26)17(2)3)24-10-12-25(13-11-24)29(27,28)19-7-5-6-18(14-19)15-22/h5-7,14,17H,4,8-13,16H2,1-3H3.
What are the key properties of 3-[4-[3-ethyl-1-(2-methylpropanoyl)pyrrolidin-3-yl]piperazin-1-yl]sulfonylbenzonitrile?
3-[4-[3-ethyl-1-(2-methylpropanoyl)pyrrolidin-3-yl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 418.56 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-ethyl-1-(2-methylpropanoyl)pyrrolidin-3-yl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 53194150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).