4-[[4-(2-chloro-5-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]methyl]benzonitrile

C20H22ClN3O3S — CID 91648407

IUPAC4-[[4-(2-chloro-5-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]methyl]benzonitrile
SMILESCOc1ccc(Cl)c(S(=O)(=O)N2CCN(Cc3ccc(C#N)cc3)CC2C)c1
InChIInChI=1S/C20H22ClN3O3S/c1-15-13-23(14-17-5-3-16(12-22)4-6-17)9-10-24(15)28(25,26)20-11-18(27-2)7-8-19(20)21/h3-8,11,15H,9-10,13-14H2,1-2H3
InChIKeyKLMQRPJMJFZMCM-UHFFFAOYSA-N
MW419.93 g/mol
LogP3.12
Rot. Bonds5

About 4-[[4-(2-chloro-5-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]methyl]benzonitrile

4-[[4-(2-chloro-5-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]methyl]benzonitrile (PubChem CID 91648407) has the molecular formula C20H22ClN3O3S and a molecular weight of 419.93 g/mol. Its IUPAC name is 4-[[4-(2-chloro-5-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(2-chloro-5-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]methyl]benzonitrile
PubChem CID91648407
Molecular FormulaC20H22ClN3O3S
Molecular Weight419.93 g/mol
Exact Mass419.11
IUPAC Name4-[[4-(2-chloro-5-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]methyl]benzonitrile
SMILESCOc1ccc(Cl)c(S(=O)(=O)N2CCN(Cc3ccc(C#N)cc3)CC2C)c1
InChIInChI=1S/C20H22ClN3O3S/c1-15-13-23(14-17-5-3-16(12-22)4-6-17)9-10-24(15)28(25,26)20-11-18(27-2)7-8-19(20)21/h3-8,11,15H,9-10,13-14H2,1-2H3
InChIKeyKLMQRPJMJFZMCM-UHFFFAOYSA-N
XLogP3.12
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[[4-(2-chloro-5-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4-benzylsulfonyl-3-methylpiperazin-1-yl)methyl]benzonitrile
CID 102562213
4-chloro-3-[(2S)-2-methylpiperazin-1-yl]sulfonylbenzonitrile
CID 82755462
4-[[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]benzonitrile
CID 9398842
4-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 8800456
4-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 32717171
4-[[(3R)-4-[2-(dimethylamino)acetyl]-3-methylpiperazin-1-yl]methyl]benzonitrile
CID 124860307
4-[[(3S)-4-[2-(dimethylamino)acetyl]-3-methylpiperazin-1-yl]methyl]benzonitrile
CID 124884928
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 17456022
4-chloro-3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]sulfonylbenzonitrile
CID 81194735
1-(2-chloro-5-methoxyphenyl)sulfonylpiperazine;hydrochloride
CID 119961618
[1-(2-chloro-5-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 119971958
1-(4-methoxy-2-methylphenyl)sulfonyl-2,4-dimethylpiperazine
CID 110707842

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-chloro-5-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-(2-chloro-5-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]methyl]benzonitrile (CID 91648407) is 4-[[4-(2-chloro-5-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(2-chloro-5-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(2-chloro-5-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]methyl]benzonitrile is COc1ccc(Cl)c(S(=O)(=O)N2CCN(Cc3ccc(C#N)cc3)CC2C)c1.
What is the InChIKey of 4-[[4-(2-chloro-5-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]methyl]benzonitrile?
The InChIKey is KLMQRPJMJFZMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3S/c1-15-13-23(14-17-5-3-16(12-22)4-6-17)9-10-24(15)28(25,26)20-11-18(27-2)7-8-19(20)21/h3-8,11,15H,9-10,13-14H2,1-2H3.
What are the key properties of 4-[[4-(2-chloro-5-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]methyl]benzonitrile?
4-[[4-(2-chloro-5-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]methyl]benzonitrile has a molecular weight of 419.93 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-chloro-5-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 91648407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).