1-(3-chloro-4-methylsulfanylphenyl)sulfonyl-4-methyl-2-phenylpiperazine

C18H21ClN2O2S2 — CID 154800979

IUPAC1-(3-chloro-4-methylsulfanylphenyl)sulfonyl-4-methyl-2-phenylpiperazine
SMILESCSc1ccc(S(=O)(=O)N2CCN(C)CC2c2ccccc2)cc1Cl
InChIInChI=1S/C18H21ClN2O2S2/c1-20-10-11-21(17(13-20)14-6-4-3-5-7-14)25(22,23)15-8-9-18(24-2)16(19)12-15/h3-9,12,17H,10-11,13H2,1-2H3
InChIKeySIJGUBKGSVOLDJ-UHFFFAOYSA-N
MW396.97 g/mol
LogP3.74
Rot. Bonds4

About 1-(3-chloro-4-methylsulfanylphenyl)sulfonyl-4-methyl-2-phenylpiperazine

1-(3-chloro-4-methylsulfanylphenyl)sulfonyl-4-methyl-2-phenylpiperazine (PubChem CID 154800979) has the molecular formula C18H21ClN2O2S2 and a molecular weight of 396.97 g/mol. Its IUPAC name is 1-(3-chloro-4-methylsulfanylphenyl)sulfonyl-4-methyl-2-phenylpiperazine.

Molecular Properties

Compound Name1-(3-chloro-4-methylsulfanylphenyl)sulfonyl-4-methyl-2-phenylpiperazine
PubChem CID154800979
Molecular FormulaC18H21ClN2O2S2
Molecular Weight396.97 g/mol
Exact Mass396.07
IUPAC Name1-(3-chloro-4-methylsulfanylphenyl)sulfonyl-4-methyl-2-phenylpiperazine
SMILESCSc1ccc(S(=O)(=O)N2CCN(C)CC2c2ccccc2)cc1Cl
InChIInChI=1S/C18H21ClN2O2S2/c1-20-10-11-21(17(13-20)14-6-4-3-5-7-14)25(22,23)15-8-9-18(24-2)16(19)12-15/h3-9,12,17H,10-11,13H2,1-2H3
InChIKeySIJGUBKGSVOLDJ-UHFFFAOYSA-N
XLogP3.74
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.97
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-1-(4-methylsulfanylphenyl)sulfonyl-2-phenylpiperazine
CID 49238178
1-(3,5-dichlorophenyl)sulfonyl-4-methyl-2-phenylpiperazine
CID 46820976
(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-methyl-2-phenylpiperazine
CID 8818673
1-(3,4-diethoxyphenyl)sulfonyl-4-methyl-2-phenylpiperazine;hydrochloride
CID 55386395
1-(4-cyclohexylphenyl)sulfonyl-4-methyl-2-phenylpiperazine;hydrochloride
CID 17434921
methyl 3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]sulfonylbenzoate
CID 31765455
4-methyl-1-methylsulfonyl-2-phenylpiperazine;hydrochloride
CID 47013193
2-(4-methyl-2-phenylpiperazin-1-yl)sulfonylpropanoic acid
CID 61454190
1-(4-methyl-2-phenylpiperazin-1-yl)sulfonylazepane
CID 43042480
3-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120711784
4-methyl-1-(2-methyl-5-nitrophenyl)sulfonyl-2-phenylpiperazine;hydrochloride
CID 46820921
N-[(2-chloro-6-fluorophenyl)methyl]-N,4-dimethyl-2-phenylpiperazine-1-sulfonamide
CID 112811416

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylsulfanylphenyl)sulfonyl-4-methyl-2-phenylpiperazine?
The IUPAC name of 1-(3-chloro-4-methylsulfanylphenyl)sulfonyl-4-methyl-2-phenylpiperazine (CID 154800979) is 1-(3-chloro-4-methylsulfanylphenyl)sulfonyl-4-methyl-2-phenylpiperazine.
What is the SMILES notation for 1-(3-chloro-4-methylsulfanylphenyl)sulfonyl-4-methyl-2-phenylpiperazine?
The canonical SMILES for 1-(3-chloro-4-methylsulfanylphenyl)sulfonyl-4-methyl-2-phenylpiperazine is CSc1ccc(S(=O)(=O)N2CCN(C)CC2c2ccccc2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylsulfanylphenyl)sulfonyl-4-methyl-2-phenylpiperazine?
The InChIKey is SIJGUBKGSVOLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O2S2/c1-20-10-11-21(17(13-20)14-6-4-3-5-7-14)25(22,23)15-8-9-18(24-2)16(19)12-15/h3-9,12,17H,10-11,13H2,1-2H3.
What are the key properties of 1-(3-chloro-4-methylsulfanylphenyl)sulfonyl-4-methyl-2-phenylpiperazine?
1-(3-chloro-4-methylsulfanylphenyl)sulfonyl-4-methyl-2-phenylpiperazine has a molecular weight of 396.97 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylsulfanylphenyl)sulfonyl-4-methyl-2-phenylpiperazine is sourced from PubChem (CID 154800979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).