4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-ethylpyrrole-2-carbonitrile

C18H22N4O2S — CID 56912045

IUPAC4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-ethylpyrrole-2-carbonitrile
SMILESCCn1cc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1C#N
InChIInChI=1S/C18H22N4O2S/c1-2-21-15-16(12-17(21)13-19)14-20-8-10-22(11-9-20)25(23,24)18-6-4-3-5-7-18/h3-7,12,15H,2,8-11,14H2,1H3
InChIKeyBKFBUKQPEAYLQZ-UHFFFAOYSA-N
MW358.47 g/mol
LogP1.89
Rot. Bonds5

About 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-ethylpyrrole-2-carbonitrile

4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-ethylpyrrole-2-carbonitrile (PubChem CID 56912045) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-ethylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-ethylpyrrole-2-carbonitrile
PubChem CID56912045
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-ethylpyrrole-2-carbonitrile
SMILESCCn1cc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1C#N
InChIInChI=1S/C18H22N4O2S/c1-2-21-15-16(12-17(21)13-19)14-20-8-10-22(11-9-20)25(23,24)18-6-4-3-5-7-18/h3-7,12,15H,2,8-11,14H2,1H3
InChIKeyBKFBUKQPEAYLQZ-UHFFFAOYSA-N
XLogP1.89
TPSA69.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenyl]benzonitrile
CID 31262539
1-(benzenesulfonyl)-4-[(4-tert-butylphenyl)methyl]piperazine
CID 17349681
1-(benzenesulfonyl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine
CID 22208440
1-(benzenesulfonyl)-4-[(3-chlorophenyl)methyl]piperazine
CID 1364863
4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 27218772
1-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane
CID 1167101
1-benzyl-4-(4-fluorophenyl)sulfonylpiperazine
CID 563073
3-(4-ethylpiperazin-1-yl)sulfonylbenzonitrile
CID 7975716
1-(benzenesulfonyl)-4-[(4-ethoxyphenyl)methyl]piperazine;oxalic acid
CID 17365974
1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]piperazine;oxalic acid
CID 171154759
1-benzyl-4-(4-chloro-3-methylphenyl)sulfonylpiperazine
CID 1239307
1-benzyl-4-(4-propylphenyl)sulfonyl-1,4-diazepane
CID 3870068

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-ethylpyrrole-2-carbonitrile?
The IUPAC name of 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-ethylpyrrole-2-carbonitrile (CID 56912045) is 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-ethylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-ethylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-ethylpyrrole-2-carbonitrile is CCn1cc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1C#N.
What is the InChIKey of 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-ethylpyrrole-2-carbonitrile?
The InChIKey is BKFBUKQPEAYLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-2-21-15-16(12-17(21)13-19)14-20-8-10-22(11-9-20)25(23,24)18-6-4-3-5-7-18/h3-7,12,15H,2,8-11,14H2,1H3.
What are the key properties of 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-ethylpyrrole-2-carbonitrile?
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-ethylpyrrole-2-carbonitrile has a molecular weight of 358.47 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-ethylpyrrole-2-carbonitrile is sourced from PubChem (CID 56912045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).