2-benzylsulfanyl-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one

C20H23FN2O3S2 — CID 55770764

IUPAC2-benzylsulfanyl-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCC(SCc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C20H23FN2O3S2/c1-16(27-15-17-7-3-2-4-8-17)20(24)22-11-13-23(14-12-22)28(25,26)19-10-6-5-9-18(19)21/h2-10,16H,11-15H2,1H3
InChIKeyCPNWPYNBYSKRBR-UHFFFAOYSA-N
MW422.55 g/mol
LogP2.98
Rot. Bonds6

About 2-benzylsulfanyl-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one

2-benzylsulfanyl-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one (PubChem CID 55770764) has the molecular formula C20H23FN2O3S2 and a molecular weight of 422.55 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-benzylsulfanyl-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
PubChem CID55770764
Molecular FormulaC20H23FN2O3S2
Molecular Weight422.55 g/mol
Exact Mass422.11
IUPAC Name2-benzylsulfanyl-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCC(SCc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C20H23FN2O3S2/c1-16(27-15-17-7-3-2-4-8-17)20(24)22-11-13-23(14-12-22)28(25,26)19-10-6-5-9-18(19)21/h2-10,16H,11-15H2,1H3
InChIKeyCPNWPYNBYSKRBR-UHFFFAOYSA-N
XLogP2.98
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzylsulfanyl-1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 51107986
4-[(2R)-2-benzylsulfanylpropanoyl]-N-cyclohexyl-N-methylpiperazine-1-sulfonamide
CID 51958561
(2S)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 41275047
(2R)-2-benzylsulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one
CID 92662149
2-benzylsulfanyl-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 112832436
1-benzylsulfonyl-4-(2-fluorophenyl)sulfonylpiperazine
CID 26527715
(2S)-1-(azepan-1-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propan-1-one
CID 9493522
2-[4-[(2R)-2-benzylsulfanylpropanoyl]piperazin-1-yl]-N-methylacetamide
CID 94789663
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(3-methylquinoxalin-2-yl)methylsulfanyl]propan-1-one
CID 42896335
3-[1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one
CID 24681030
N-(1-cyclopropylethyl)-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide
CID 17449698
2-methylsulfanyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55684629

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one?
The IUPAC name of 2-benzylsulfanyl-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one (CID 55770764) is 2-benzylsulfanyl-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-benzylsulfanyl-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 2-benzylsulfanyl-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one is CC(SCc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1.
What is the InChIKey of 2-benzylsulfanyl-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one?
The InChIKey is CPNWPYNBYSKRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O3S2/c1-16(27-15-17-7-3-2-4-8-17)20(24)22-11-13-23(14-12-22)28(25,26)19-10-6-5-9-18(19)21/h2-10,16H,11-15H2,1H3.
What are the key properties of 2-benzylsulfanyl-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one?
2-benzylsulfanyl-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one has a molecular weight of 422.55 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 55770764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).