3-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propanenitrile

C17H25N3O2S — CID 4122071

IUPAC3-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propanenitrile
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1
InChIInChI=1S/C17H25N3O2S/c1-17(2,3)15-5-7-16(8-6-15)23(21,22)20-13-11-19(12-14-20)10-4-9-18/h5-8H,4,10-14H2,1-3H3
InChIKeyRZYCEGDNRFZEJW-UHFFFAOYSA-N
MW335.47 g/mol
LogP2.20
Rot. Bonds4

About 3-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propanenitrile

3-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propanenitrile (PubChem CID 4122071) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is 3-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propanenitrile
PubChem CID4122071
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Name3-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propanenitrile
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1
InChIInChI=1S/C17H25N3O2S/c1-17(2,3)15-5-7-16(8-6-15)23(21,22)20-13-11-19(12-14-20)10-4-9-18/h5-8H,4,10-14H2,1-3H3
InChIKeyRZYCEGDNRFZEJW-UHFFFAOYSA-N
XLogP2.20
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butanenitrile
CID 8691903
1-(4-tert-butylphenyl)sulfonyl-4-(3-methoxypropyl)piperazine
CID 113073446
1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-2-one
CID 110665639
3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propanenitrile
CID 8966713
1-(4-tert-butylphenyl)sulfonyl-4-[2-(2-methylimidazol-1-yl)ethyl]piperazine
CID 90534091
1-(4-tert-butylphenyl)sulfonyl-4-(4-fluorophenyl)sulfonylpiperazine
CID 4510553
1-[(4-tert-butylphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 17349688
1-(benzenesulfonyl)-4-[(4-tert-butylphenyl)methyl]piperazine
CID 17349681
1-(4-tert-butylphenyl)sulfonyl-4-[4-(2-methylpropyl)phenyl]sulfonylpiperazine
CID 19684674
1-(4-tert-butylphenyl)sulfonyl-4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazine
CID 90561436
4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 4118030
1-[[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]methyl]-5-nitro-2-oxopyridine-3-carbonitrile
CID 167909863

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propanenitrile (CID 4122071) is 3-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propanenitrile is CC(C)(C)c1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1.
What is the InChIKey of 3-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propanenitrile?
The InChIKey is RZYCEGDNRFZEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-17(2,3)15-5-7-16(8-6-15)23(21,22)20-13-11-19(12-14-20)10-4-9-18/h5-8H,4,10-14H2,1-3H3.
What are the key properties of 3-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propanenitrile?
3-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propanenitrile has a molecular weight of 335.47 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propanenitrile is sourced from PubChem (CID 4122071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).