2-[4-(1-cyclopropylethyl)piperazin-1-yl]sulfonylbenzonitrile

C16H21N3O2S — CID 110708874

IUPAC2-[4-(1-cyclopropylethyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESCC(C1CC1)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1
InChIInChI=1S/C16H21N3O2S/c1-13(14-6-7-14)18-8-10-19(11-9-18)22(20,21)16-5-3-2-4-15(16)12-17/h2-5,13-14H,6-11H2,1H3
InChIKeyUZGCDRZKXHPBFE-UHFFFAOYSA-N
MW319.43 g/mol
LogP1.66
Rot. Bonds4

About 2-[4-(1-cyclopropylethyl)piperazin-1-yl]sulfonylbenzonitrile

2-[4-(1-cyclopropylethyl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 110708874) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 2-[4-(1-cyclopropylethyl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-(1-cyclopropylethyl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID110708874
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name2-[4-(1-cyclopropylethyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESCC(C1CC1)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1
InChIInChI=1S/C16H21N3O2S/c1-13(14-6-7-14)18-8-10-19(11-9-18)22(20,21)16-5-3-2-4-15(16)12-17/h2-5,13-14H,6-11H2,1H3
InChIKeyUZGCDRZKXHPBFE-UHFFFAOYSA-N
XLogP1.66
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 103834546
2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]propanamide
CID 110750534
2-[4-[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazin-1-yl]sulfonylbenzonitrile
CID 9286682
(2R)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 9286693
(2R)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopropylpropanamide
CID 8559474
4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid
CID 175456558
2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile
CID 24678207
N-tert-butyl-4-(2-cyanophenyl)sulfonylpiperazine-1-carboxamide
CID 110811220
(2S)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-prop-2-enylpropanamide
CID 40758746
(2S)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(2S)-2-phenylpropyl]propanamide
CID 27253011
2-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4846784
2-(3-aminopiperidin-1-yl)sulfonylbenzonitrile
CID 43096470

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-cyclopropylethyl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-(1-cyclopropylethyl)piperazin-1-yl]sulfonylbenzonitrile (CID 110708874) is 2-[4-(1-cyclopropylethyl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-(1-cyclopropylethyl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-(1-cyclopropylethyl)piperazin-1-yl]sulfonylbenzonitrile is CC(C1CC1)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1.
What is the InChIKey of 2-[4-(1-cyclopropylethyl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is UZGCDRZKXHPBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-13(14-6-7-14)18-8-10-19(11-9-18)22(20,21)16-5-3-2-4-15(16)12-17/h2-5,13-14H,6-11H2,1H3.
What are the key properties of 2-[4-(1-cyclopropylethyl)piperazin-1-yl]sulfonylbenzonitrile?
2-[4-(1-cyclopropylethyl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 319.43 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-cyclopropylethyl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 110708874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).