2-phenyl-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile

C21H25N3O2S — CID 112799265

IUPAC2-phenyl-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile
SMILESCc1cc(C)c(S(=O)(=O)N2CCN(C(C#N)c3ccccc3)CC2)c(C)c1
InChIInChI=1S/C21H25N3O2S/c1-16-13-17(2)21(18(3)14-16)27(25,26)24-11-9-23(10-12-24)20(15-22)19-7-5-4-6-8-19/h4-8,13-14,20H,9-12H2,1-3H3
InChIKeyFMRNTXKYCPNHIV-UHFFFAOYSA-N
MW383.52 g/mol
LogP3.18
Rot. Bonds4

About 2-phenyl-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile

2-phenyl-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile (PubChem CID 112799265) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 2-phenyl-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-phenyl-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile
PubChem CID112799265
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name2-phenyl-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile
SMILESCc1cc(C)c(S(=O)(=O)N2CCN(C(C#N)c3ccccc3)CC2)c(C)c1
InChIInChI=1S/C21H25N3O2S/c1-16-13-17(2)21(18(3)14-16)27(25,26)24-11-9-23(10-12-24)20(15-22)19-7-5-4-6-8-19/h4-8,13-14,20H,9-12H2,1-3H3
InChIKeyFMRNTXKYCPNHIV-UHFFFAOYSA-N
XLogP3.18
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-phenylacetonitrile
CID 112799273
2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile
CID 24678207
2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile
CID 110349930
2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetonitrile
CID 110350218
2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile
CID 110349642
methyl 4-[4-[(R)-cyano(phenyl)methyl]piperazin-1-yl]sulfonylbenzoate
CID 51925867
2-(4-ethylphenyl)-2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]acetonitrile
CID 110350399
(3R)-3-phenyl-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 7921552
2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-phenylacetonitrile
CID 112799262
N-methyl-N-phenyl-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 42887079
(2S)-N-methyl-N-phenyl-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 8512610
2-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)acetonitrile
CID 110349842

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile?
The IUPAC name of 2-phenyl-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile (CID 112799265) is 2-phenyl-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-phenyl-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile?
The canonical SMILES for 2-phenyl-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile is Cc1cc(C)c(S(=O)(=O)N2CCN(C(C#N)c3ccccc3)CC2)c(C)c1.
What is the InChIKey of 2-phenyl-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile?
The InChIKey is FMRNTXKYCPNHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-16-13-17(2)21(18(3)14-16)27(25,26)24-11-9-23(10-12-24)20(15-22)19-7-5-4-6-8-19/h4-8,13-14,20H,9-12H2,1-3H3.
What are the key properties of 2-phenyl-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile?
2-phenyl-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile has a molecular weight of 383.52 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile is sourced from PubChem (CID 112799265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).