2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]indolizine-1-carbonitrile

C24H28N4O2S — CID 16582156

IUPAC2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]indolizine-1-carbonitrile
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCN(Cc3cn4ccccc4c3C#N)CC2)c1C
InChIInChI=1S/C24H28N4O2S/c1-17-13-18(2)20(4)24(19(17)3)31(29,30)28-11-9-26(10-12-28)15-21-16-27-8-6-5-7-23(27)22(21)14-25/h5-8,13,16H,9-12,15H2,1-4H3
InChIKeyJBPOVTMRNOBDIG-UHFFFAOYSA-N
MW436.58 g/mol
LogP3.55
Rot. Bonds4

About 2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]indolizine-1-carbonitrile

2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]indolizine-1-carbonitrile (PubChem CID 16582156) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is 2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]indolizine-1-carbonitrile.

Molecular Properties

Compound Name2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]indolizine-1-carbonitrile
PubChem CID16582156
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC Name2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]indolizine-1-carbonitrile
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCN(Cc3cn4ccccc4c3C#N)CC2)c1C
InChIInChI=1S/C24H28N4O2S/c1-17-13-18(2)20(4)24(19(17)3)31(29,30)28-11-9-26(10-12-28)15-21-16-27-8-6-5-7-23(27)22(21)14-25/h5-8,13,16H,9-12,15H2,1-4H3
InChIKeyJBPOVTMRNOBDIG-UHFFFAOYSA-N
XLogP3.55
TPSA68.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]indolizine-1-carbonitrile
CID 24680083
2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]indolizine-1-carbonitrile
CID 17399192
1-benzyl-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine;hydrochloride
CID 71903213
2-[[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methyl]indolizine-1-carbonitrile
CID 95610800
2-[(4-formylpiperidin-1-yl)methyl]indolizine-1-carbonitrile
CID 62653943
2-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]indolizine-1-carbonitrile
CID 17489935
2-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]indolizine-1-carbonitrile
CID 17472695
ethyl 1-[(1-cyanoindolizin-2-yl)methyl]piperidine-4-carboxylate
CID 51322364
2-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]indolizine-1-carbonitrile
CID 24674723
2-[[(3R)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]methyl]indolizine-1-carbonitrile
CID 98763904
2-[4-[(1-cyanoindolizin-2-yl)methyl]piperazin-1-yl]-N-cyclopropylpropanamide
CID 134045205
2-[(2,5-dioxopyrrolidin-1-yl)methyl]indolizine-1-carbonitrile
CID 75402499

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]indolizine-1-carbonitrile?
The IUPAC name of 2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]indolizine-1-carbonitrile (CID 16582156) is 2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]indolizine-1-carbonitrile.
What is the SMILES notation for 2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]indolizine-1-carbonitrile?
The canonical SMILES for 2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]indolizine-1-carbonitrile is Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(Cc3cn4ccccc4c3C#N)CC2)c1C.
What is the InChIKey of 2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]indolizine-1-carbonitrile?
The InChIKey is JBPOVTMRNOBDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-17-13-18(2)20(4)24(19(17)3)31(29,30)28-11-9-26(10-12-28)15-21-16-27-8-6-5-7-23(27)22(21)14-25/h5-8,13,16H,9-12,15H2,1-4H3.
What are the key properties of 2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]indolizine-1-carbonitrile?
2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]indolizine-1-carbonitrile has a molecular weight of 436.58 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]indolizine-1-carbonitrile is sourced from PubChem (CID 16582156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).