1-[(2-tert-butylsulfanylphenyl)methyl]-4-(2,4-difluorophenyl)sulfonylpiperazine

C21H26F2N2O2S2 — CID 6737101

IUPAC1-[(2-tert-butylsulfanylphenyl)methyl]-4-(2,4-difluorophenyl)sulfonylpiperazine
SMILESCC(C)(C)Sc1ccccc1CN1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C21H26F2N2O2S2/c1-21(2,3)28-19-7-5-4-6-16(19)15-24-10-12-25(13-11-24)29(26,27)20-9-8-17(22)14-18(20)23/h4-9,14H,10-13,15H2,1-3H3
InChIKeySTHFYVQNCFQVDB-UHFFFAOYSA-N
MW440.58 g/mol
LogP4.36
Rot. Bonds5

About 1-[(2-tert-butylsulfanylphenyl)methyl]-4-(2,4-difluorophenyl)sulfonylpiperazine

1-[(2-tert-butylsulfanylphenyl)methyl]-4-(2,4-difluorophenyl)sulfonylpiperazine (PubChem CID 6737101) has the molecular formula C21H26F2N2O2S2 and a molecular weight of 440.58 g/mol. Its IUPAC name is 1-[(2-tert-butylsulfanylphenyl)methyl]-4-(2,4-difluorophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[(2-tert-butylsulfanylphenyl)methyl]-4-(2,4-difluorophenyl)sulfonylpiperazine
PubChem CID6737101
Molecular FormulaC21H26F2N2O2S2
Molecular Weight440.58 g/mol
Exact Mass440.14
IUPAC Name1-[(2-tert-butylsulfanylphenyl)methyl]-4-(2,4-difluorophenyl)sulfonylpiperazine
SMILESCC(C)(C)Sc1ccccc1CN1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C21H26F2N2O2S2/c1-21(2,3)28-19-7-5-4-6-16(19)15-24-10-12-25(13-11-24)29(26,27)20-9-8-17(22)14-18(20)23/h4-9,14H,10-13,15H2,1-3H3
InChIKeySTHFYVQNCFQVDB-UHFFFAOYSA-N
XLogP4.36
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butylsulfanylphenyl)methyl]-4-(2,4-difluorophenyl)sulfonylpiperazine?
The IUPAC name of 1-[(2-tert-butylsulfanylphenyl)methyl]-4-(2,4-difluorophenyl)sulfonylpiperazine (CID 6737101) is 1-[(2-tert-butylsulfanylphenyl)methyl]-4-(2,4-difluorophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[(2-tert-butylsulfanylphenyl)methyl]-4-(2,4-difluorophenyl)sulfonylpiperazine?
The canonical SMILES for 1-[(2-tert-butylsulfanylphenyl)methyl]-4-(2,4-difluorophenyl)sulfonylpiperazine is CC(C)(C)Sc1ccccc1CN1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1.
What is the InChIKey of 1-[(2-tert-butylsulfanylphenyl)methyl]-4-(2,4-difluorophenyl)sulfonylpiperazine?
The InChIKey is STHFYVQNCFQVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N2O2S2/c1-21(2,3)28-19-7-5-4-6-16(19)15-24-10-12-25(13-11-24)29(26,27)20-9-8-17(22)14-18(20)23/h4-9,14H,10-13,15H2,1-3H3.
What are the key properties of 1-[(2-tert-butylsulfanylphenyl)methyl]-4-(2,4-difluorophenyl)sulfonylpiperazine?
1-[(2-tert-butylsulfanylphenyl)methyl]-4-(2,4-difluorophenyl)sulfonylpiperazine has a molecular weight of 440.58 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-tert-butylsulfanylphenyl)methyl]-4-(2,4-difluorophenyl)sulfonylpiperazine is sourced from PubChem (CID 6737101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).