1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-hydroxy-2-phenylethanone

C18H18F2N2O4S — CID 53383799

IUPAC1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-hydroxy-2-phenylethanone
SMILESO=C(C(O)c1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C18H18F2N2O4S/c19-15-7-6-14(12-16(15)20)27(25,26)22-10-8-21(9-11-22)18(24)17(23)13-4-2-1-3-5-13/h1-7,12,17,23H,8-11H2
InChIKeyBKCSZYQXGRYBFU-UHFFFAOYSA-N
MW396.42 g/mol
LogP1.53
Rot. Bonds4

About 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-hydroxy-2-phenylethanone

1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-hydroxy-2-phenylethanone (PubChem CID 53383799) has the molecular formula C18H18F2N2O4S and a molecular weight of 396.42 g/mol. Its IUPAC name is 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-hydroxy-2-phenylethanone.

Molecular Properties

Compound Name1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-hydroxy-2-phenylethanone
PubChem CID53383799
Molecular FormulaC18H18F2N2O4S
Molecular Weight396.42 g/mol
Exact Mass396.10
IUPAC Name1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-hydroxy-2-phenylethanone
SMILESO=C(C(O)c1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C18H18F2N2O4S/c19-15-7-6-14(12-16(15)20)27(25,26)22-10-8-21(9-11-22)18(24)17(23)13-4-2-1-3-5-13/h1-7,12,17,23H,8-11H2
InChIKeyBKCSZYQXGRYBFU-UHFFFAOYSA-N
XLogP1.53
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-hydroxy-2-phenylethanone?
The IUPAC name of 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-hydroxy-2-phenylethanone (CID 53383799) is 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-hydroxy-2-phenylethanone.
What is the SMILES notation for 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-hydroxy-2-phenylethanone?
The canonical SMILES for 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-hydroxy-2-phenylethanone is O=C(C(O)c1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-hydroxy-2-phenylethanone?
The InChIKey is BKCSZYQXGRYBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O4S/c19-15-7-6-14(12-16(15)20)27(25,26)22-10-8-21(9-11-22)18(24)17(23)13-4-2-1-3-5-13/h1-7,12,17,23H,8-11H2.
What are the key properties of 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-hydroxy-2-phenylethanone?
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-hydroxy-2-phenylethanone has a molecular weight of 396.42 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-hydroxy-2-phenylethanone is sourced from PubChem (CID 53383799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).