1-[(1R)-1-[2-(4-chlorophenyl)sulfanylphenyl]-2,2-dimethylpropyl]piperazine

C21H27ClN2S — CID 171296041

IUPAC1-[(1R)-1-[2-(4-chlorophenyl)sulfanylphenyl]-2,2-dimethylpropyl]piperazine
SMILESCC(C)(C)[C@H](c1ccccc1Sc1ccc(Cl)cc1)N1CCNCC1
InChIInChI=1S/C21H27ClN2S/c1-21(2,3)20(24-14-12-23-13-15-24)18-6-4-5-7-19(18)25-17-10-8-16(22)9-11-17/h4-11,20,23H,12-15H2,1-3H3/t20-/m0/s1
InChIKeyYQICPCIQKRQVJM-FQEVSTJZSA-N
MW374.98 g/mol
LogP5.48
Rot. Bonds4

About 1-[(1R)-1-[2-(4-chlorophenyl)sulfanylphenyl]-2,2-dimethylpropyl]piperazine

1-[(1R)-1-[2-(4-chlorophenyl)sulfanylphenyl]-2,2-dimethylpropyl]piperazine (PubChem CID 171296041) has the molecular formula C21H27ClN2S and a molecular weight of 374.98 g/mol. Its IUPAC name is 1-[(1R)-1-[2-(4-chlorophenyl)sulfanylphenyl]-2,2-dimethylpropyl]piperazine.

Molecular Properties

Compound Name1-[(1R)-1-[2-(4-chlorophenyl)sulfanylphenyl]-2,2-dimethylpropyl]piperazine
PubChem CID171296041
Molecular FormulaC21H27ClN2S
Molecular Weight374.98 g/mol
Exact Mass374.16
IUPAC Name1-[(1R)-1-[2-(4-chlorophenyl)sulfanylphenyl]-2,2-dimethylpropyl]piperazine
SMILESCC(C)(C)[C@H](c1ccccc1Sc1ccc(Cl)cc1)N1CCNCC1
InChIInChI=1S/C21H27ClN2S/c1-21(2,3)20(24-14-12-23-13-15-24)18-6-4-5-7-19(18)25-17-10-8-16(22)9-11-17/h4-11,20,23H,12-15H2,1-3H3/t20-/m0/s1
InChIKeyYQICPCIQKRQVJM-FQEVSTJZSA-N
XLogP5.48
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.98
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S)-1-[2-(4-chlorophenyl)sulfanylphenyl]-2-fluoroethyl]piperazine
CID 171182175
1-[(1R)-1-[2-(4-chlorophenyl)sulfanylphenyl]butyl]piperazine;dihydrochloride
CID 171296036
1-[(1S)-1-[2-(4-chlorophenyl)sulfanylphenyl]butyl]piperazine;dihydrochloride
CID 171283416
1-[(1S)-1-(2-fluorophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171273226
1-[(1R)-1-(2,3-dichlorophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171289935
1-[(1S)-1-(2,3-dichlorophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171277310
1-[(1S)-1-[2-(4-chlorophenyl)sulfanylphenyl]-3-fluoropropyl]piperazine;hydrochloride
CID 171167494
1-[(S)-[2-(4-chlorophenyl)sulfanylphenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171283412
1-[(1R)-2,2-dimethyl-1-[2-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 171170430
1-[(1R)-1-(3-chlorophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171286243
1-[(1R)-1-(3,5-dichlorophenyl)-2,2-dimethylpropyl]piperazine
CID 171288417
1-[(1R)-1-(2-fluoro-5-iodophenyl)-2,2-dimethylpropyl]piperazine
CID 171173264

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[2-(4-chlorophenyl)sulfanylphenyl]-2,2-dimethylpropyl]piperazine?
The IUPAC name of 1-[(1R)-1-[2-(4-chlorophenyl)sulfanylphenyl]-2,2-dimethylpropyl]piperazine (CID 171296041) is 1-[(1R)-1-[2-(4-chlorophenyl)sulfanylphenyl]-2,2-dimethylpropyl]piperazine.
What is the SMILES notation for 1-[(1R)-1-[2-(4-chlorophenyl)sulfanylphenyl]-2,2-dimethylpropyl]piperazine?
The canonical SMILES for 1-[(1R)-1-[2-(4-chlorophenyl)sulfanylphenyl]-2,2-dimethylpropyl]piperazine is CC(C)(C)[C@H](c1ccccc1Sc1ccc(Cl)cc1)N1CCNCC1.
What is the InChIKey of 1-[(1R)-1-[2-(4-chlorophenyl)sulfanylphenyl]-2,2-dimethylpropyl]piperazine?
The InChIKey is YQICPCIQKRQVJM-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H27ClN2S/c1-21(2,3)20(24-14-12-23-13-15-24)18-6-4-5-7-19(18)25-17-10-8-16(22)9-11-17/h4-11,20,23H,12-15H2,1-3H3/t20-/m0/s1.
What are the key properties of 1-[(1R)-1-[2-(4-chlorophenyl)sulfanylphenyl]-2,2-dimethylpropyl]piperazine?
1-[(1R)-1-[2-(4-chlorophenyl)sulfanylphenyl]-2,2-dimethylpropyl]piperazine has a molecular weight of 374.98 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[2-(4-chlorophenyl)sulfanylphenyl]-2,2-dimethylpropyl]piperazine is sourced from PubChem (CID 171296041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).