4-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile

C18H18ClN3O2S — CID 32717171

IUPAC4-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCN(S(=O)(=O)c3ccccc3Cl)CC2)cc1
InChIInChI=1S/C18H18ClN3O2S/c19-17-3-1-2-4-18(17)25(23,24)22-11-9-21(10-12-22)14-16-7-5-15(13-20)6-8-16/h1-8H,9-12,14H2
InChIKeySJPDRNBQHNCPDN-UHFFFAOYSA-N
MW375.88 g/mol
LogP2.72
Rot. Bonds4

About 4-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile

4-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile (PubChem CID 32717171) has the molecular formula C18H18ClN3O2S and a molecular weight of 375.88 g/mol. Its IUPAC name is 4-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
PubChem CID32717171
Molecular FormulaC18H18ClN3O2S
Molecular Weight375.88 g/mol
Exact Mass375.08
IUPAC Name4-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCN(S(=O)(=O)c3ccccc3Cl)CC2)cc1
InChIInChI=1S/C18H18ClN3O2S/c19-17-3-1-2-4-18(17)25(23,24)22-11-9-21(10-12-22)14-16-7-5-15(13-20)6-8-16/h1-8H,9-12,14H2
InChIKeySJPDRNBQHNCPDN-UHFFFAOYSA-N
XLogP2.72
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.88
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-cyanophenyl)methyl]piperazine-1-sulfonamide
CID 47147013
1-[(3-chlorophenyl)methyl]-4-(2-chlorophenyl)sulfonylpiperazine
CID 9391386
2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 9286837
4-[(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]benzonitrile
CID 134017714
4-[[4-(2-morpholin-4-ylsulfonylbenzoyl)piperazin-1-yl]methyl]benzonitrile
CID 55622621
1-benzyl-4-(2,3-dichlorophenyl)sulfonylpiperazine;hydrochloride
CID 2729556
4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 27218772
3-[[4-[4-(2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]piperidin-1-yl]methyl]benzonitrile;hydrochloride
CID 24736439
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 17456022
4-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 8800456
6-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]pyridine-3-carbonitrile
CID 2746542
1-(2-chlorophenyl)sulfonyl-4-(naphthalen-1-ylmethyl)piperazine
CID 9184964

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile (CID 32717171) is 4-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCN(S(=O)(=O)c3ccccc3Cl)CC2)cc1.
What is the InChIKey of 4-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile?
The InChIKey is SJPDRNBQHNCPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O2S/c19-17-3-1-2-4-18(17)25(23,24)22-11-9-21(10-12-22)14-16-7-5-15(13-20)6-8-16/h1-8H,9-12,14H2.
What are the key properties of 4-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile?
4-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile has a molecular weight of 375.88 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 32717171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).