tert-butyl 4-[2-(2-chloro-4-methylphenyl)sulfanylphenyl]piperazine-1-carboxylate

C22H27ClN2O2S — CID 53239043

IUPACtert-butyl 4-[2-(2-chloro-4-methylphenyl)sulfanylphenyl]piperazine-1-carboxylate
SMILESCc1ccc(Sc2ccccc2N2CCN(C(=O)OC(C)(C)C)CC2)c(Cl)c1
InChIInChI=1S/C22H27ClN2O2S/c1-16-9-10-19(17(23)15-16)28-20-8-6-5-7-18(20)24-11-13-25(14-12-24)21(26)27-22(2,3)4/h5-10,15H,11-14H2,1-4H3
InChIKeyJYECYNYZUZEHSX-UHFFFAOYSA-N
MW418.99 g/mol
LogP5.86
Rot. Bonds3

About tert-butyl 4-[2-(2-chloro-4-methylphenyl)sulfanylphenyl]piperazine-1-carboxylate

tert-butyl 4-[2-(2-chloro-4-methylphenyl)sulfanylphenyl]piperazine-1-carboxylate (PubChem CID 53239043) has the molecular formula C22H27ClN2O2S and a molecular weight of 418.99 g/mol. Its IUPAC name is tert-butyl 4-[2-(2-chloro-4-methylphenyl)sulfanylphenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(2-chloro-4-methylphenyl)sulfanylphenyl]piperazine-1-carboxylate
PubChem CID53239043
Molecular FormulaC22H27ClN2O2S
Molecular Weight418.99 g/mol
Exact Mass418.15
IUPAC Nametert-butyl 4-[2-(2-chloro-4-methylphenyl)sulfanylphenyl]piperazine-1-carboxylate
SMILESCc1ccc(Sc2ccccc2N2CCN(C(=O)OC(C)(C)C)CC2)c(Cl)c1
InChIInChI=1S/C22H27ClN2O2S/c1-16-9-10-19(17(23)15-16)28-20-8-6-5-7-18(20)24-11-13-25(14-12-24)21(26)27-22(2,3)4/h5-10,15H,11-14H2,1-4H3
InChIKeyJYECYNYZUZEHSX-UHFFFAOYSA-N
XLogP5.86
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.99
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[2-(2-chloro-4-methylphenyl)sulfanylphenyl]piperazine-1-carboxylate 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

tert-butyl 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine-1-carboxylate
CID 53238819
tert-butyl 4-(4-methyl-2-pyrimidin-2-ylsulfanylphenyl)piperazine-1-carboxylate
CID 141426246
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
tert-butyl 4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]piperazine-1-carboxylate
CID 141426253
tert-butyl 4-[2-(aminomethyl)-3-chlorophenyl]piperazine-1-carboxylate
CID 104933388
tert-butyl 4-(3-hydroxy-2-methylphenyl)piperazine-1-carboxylate
CID 69243250
tert-butyl 4-[2-[(1S)-1-amino-2-methylpropyl]-4-methylphenyl]piperazine-1-carboxylate
CID 11595437
tert-butyl 4-(2-chloro-4-methylanilino)piperidine-1-carboxylate
CID 103618172
bis[[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]methyl] 2,2-dimethylpropanedioate
CID 130454033
tert-butyl 4-[2-[(1S)-1-aminoethyl]phenyl]piperazine-1-carboxylate
CID 67625337
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-[2-phenylsulfanyl-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 141465612

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2-chloro-4-methylphenyl)sulfanylphenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(2-chloro-4-methylphenyl)sulfanylphenyl]piperazine-1-carboxylate (CID 53239043) is tert-butyl 4-[2-(2-chloro-4-methylphenyl)sulfanylphenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(2-chloro-4-methylphenyl)sulfanylphenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(2-chloro-4-methylphenyl)sulfanylphenyl]piperazine-1-carboxylate is Cc1ccc(Sc2ccccc2N2CCN(C(=O)OC(C)(C)C)CC2)c(Cl)c1.
What is the InChIKey of tert-butyl 4-[2-(2-chloro-4-methylphenyl)sulfanylphenyl]piperazine-1-carboxylate?
The InChIKey is JYECYNYZUZEHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O2S/c1-16-9-10-19(17(23)15-16)28-20-8-6-5-7-18(20)24-11-13-25(14-12-24)21(26)27-22(2,3)4/h5-10,15H,11-14H2,1-4H3.
What are the key properties of tert-butyl 4-[2-(2-chloro-4-methylphenyl)sulfanylphenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(2-chloro-4-methylphenyl)sulfanylphenyl]piperazine-1-carboxylate has a molecular weight of 418.99 g/mol, XLogP of 5.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(2-chloro-4-methylphenyl)sulfanylphenyl]piperazine-1-carboxylate is sourced from PubChem (CID 53239043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).