1-(2-methylphenyl)sulfonyl-4-[(2-propan-2-yloxyphenyl)methyl]piperazine

C21H28N2O3S — CID 45366345

IUPAC1-(2-methylphenyl)sulfonyl-4-[(2-propan-2-yloxyphenyl)methyl]piperazine
SMILESCc1ccccc1S(=O)(=O)N1CCN(Cc2ccccc2OC(C)C)CC1
InChIInChI=1S/C21H28N2O3S/c1-17(2)26-20-10-6-5-9-19(20)16-22-12-14-23(15-13-22)27(24,25)21-11-7-4-8-18(21)3/h4-11,17H,12-16H2,1-3H3
InChIKeyBEGLBNHJSBOJPT-UHFFFAOYSA-N
MW388.53 g/mol
LogP3.29
Rot. Bonds6

About 1-(2-methylphenyl)sulfonyl-4-[(2-propan-2-yloxyphenyl)methyl]piperazine

1-(2-methylphenyl)sulfonyl-4-[(2-propan-2-yloxyphenyl)methyl]piperazine (PubChem CID 45366345) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is 1-(2-methylphenyl)sulfonyl-4-[(2-propan-2-yloxyphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-(2-methylphenyl)sulfonyl-4-[(2-propan-2-yloxyphenyl)methyl]piperazine
PubChem CID45366345
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Name1-(2-methylphenyl)sulfonyl-4-[(2-propan-2-yloxyphenyl)methyl]piperazine
SMILESCc1ccccc1S(=O)(=O)N1CCN(Cc2ccccc2OC(C)C)CC1
InChIInChI=1S/C21H28N2O3S/c1-17(2)26-20-10-6-5-9-19(20)16-22-12-14-23(15-13-22)27(24,25)21-11-7-4-8-18(21)3/h4-11,17H,12-16H2,1-3H3
InChIKeyBEGLBNHJSBOJPT-UHFFFAOYSA-N
XLogP3.29
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-[(2-propan-2-yloxyphenyl)methyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 60538576
1-butylsulfonyl-4-[(2-propan-2-yloxyphenyl)methyl]piperazine
CID 110360184
1-(3-chloro-4-methoxyphenyl)sulfonyl-4-[(2-propan-2-yloxyphenyl)methyl]piperazine
CID 45366340
1-(2-methylphenyl)sulfonylaziridine
CID 22214975
1-(2-methoxy-5-methylphenyl)sulfonyl-4-[(2-methoxyphenyl)methyl]piperazine
CID 110399025
1-(2,2-dimethylpropyl)-4-(2-methylphenyl)sulfonylpiperazine
CID 110290792
1,3-dimethyl-5-[4-[(2-methylphenyl)methyl]piperazin-1-yl]sulfonylpyrimidine-2,4-dione
CID 26529141
1-(4-chloro-2,5-dimethylphenyl)sulfonyl-4-[(2-methylphenyl)methyl]piperazine
CID 22208096
1-(2-propan-2-yloxyphenyl)sulfonylpiperazine
CID 141221237
1-[(2-fluorophenyl)methyl]-4-(4-propan-2-yloxyphenyl)sulfonylpiperazine
CID 113074094
1-[1-[(2-propan-2-yloxyphenyl)methyl]piperidin-4-yl]ethanol
CID 111113750
1,3,5-tris[(2-methylphenyl)sulfonyl]-1,3,5-triazinane
CID 562883

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)sulfonyl-4-[(2-propan-2-yloxyphenyl)methyl]piperazine?
The IUPAC name of 1-(2-methylphenyl)sulfonyl-4-[(2-propan-2-yloxyphenyl)methyl]piperazine (CID 45366345) is 1-(2-methylphenyl)sulfonyl-4-[(2-propan-2-yloxyphenyl)methyl]piperazine.
What is the SMILES notation for 1-(2-methylphenyl)sulfonyl-4-[(2-propan-2-yloxyphenyl)methyl]piperazine?
The canonical SMILES for 1-(2-methylphenyl)sulfonyl-4-[(2-propan-2-yloxyphenyl)methyl]piperazine is Cc1ccccc1S(=O)(=O)N1CCN(Cc2ccccc2OC(C)C)CC1.
What is the InChIKey of 1-(2-methylphenyl)sulfonyl-4-[(2-propan-2-yloxyphenyl)methyl]piperazine?
The InChIKey is BEGLBNHJSBOJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-17(2)26-20-10-6-5-9-19(20)16-22-12-14-23(15-13-22)27(24,25)21-11-7-4-8-18(21)3/h4-11,17H,12-16H2,1-3H3.
What are the key properties of 1-(2-methylphenyl)sulfonyl-4-[(2-propan-2-yloxyphenyl)methyl]piperazine?
1-(2-methylphenyl)sulfonyl-4-[(2-propan-2-yloxyphenyl)methyl]piperazine has a molecular weight of 388.53 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)sulfonyl-4-[(2-propan-2-yloxyphenyl)methyl]piperazine is sourced from PubChem (CID 45366345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).