(4-benzylsulfonylpiperazin-1-yl)-(3-fluorophenyl)methanone

C18H19FN2O3S — CID 1151553

IUPAC(4-benzylsulfonylpiperazin-1-yl)-(3-fluorophenyl)methanone
SMILESO=C(c1cccc(F)c1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C18H19FN2O3S/c19-17-8-4-7-16(13-17)18(22)20-9-11-21(12-10-20)25(23,24)14-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2
InChIKeyUAYMOCHYPBRBHL-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.11
Rot. Bonds4

About (4-benzylsulfonylpiperazin-1-yl)-(3-fluorophenyl)methanone

(4-benzylsulfonylpiperazin-1-yl)-(3-fluorophenyl)methanone (PubChem CID 1151553) has the molecular formula C18H19FN2O3S and a molecular weight of 362.43 g/mol. Its IUPAC name is (4-benzylsulfonylpiperazin-1-yl)-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name(4-benzylsulfonylpiperazin-1-yl)-(3-fluorophenyl)methanone
PubChem CID1151553
Molecular FormulaC18H19FN2O3S
Molecular Weight362.43 g/mol
Exact Mass362.11
IUPAC Name(4-benzylsulfonylpiperazin-1-yl)-(3-fluorophenyl)methanone
SMILESO=C(c1cccc(F)c1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C18H19FN2O3S/c19-17-8-4-7-16(13-17)18(22)20-9-11-21(12-10-20)25(23,24)14-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2
InChIKeyUAYMOCHYPBRBHL-UHFFFAOYSA-N
XLogP2.11
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-benzylsulfonylpiperazin-1-yl)-(3-fluorophenyl)methanone?
The IUPAC name of (4-benzylsulfonylpiperazin-1-yl)-(3-fluorophenyl)methanone (CID 1151553) is (4-benzylsulfonylpiperazin-1-yl)-(3-fluorophenyl)methanone.
What is the SMILES notation for (4-benzylsulfonylpiperazin-1-yl)-(3-fluorophenyl)methanone?
The canonical SMILES for (4-benzylsulfonylpiperazin-1-yl)-(3-fluorophenyl)methanone is O=C(c1cccc(F)c1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylsulfonylpiperazin-1-yl)-(3-fluorophenyl)methanone?
The InChIKey is UAYMOCHYPBRBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O3S/c19-17-8-4-7-16(13-17)18(22)20-9-11-21(12-10-20)25(23,24)14-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2.
What are the key properties of (4-benzylsulfonylpiperazin-1-yl)-(3-fluorophenyl)methanone?
(4-benzylsulfonylpiperazin-1-yl)-(3-fluorophenyl)methanone has a molecular weight of 362.43 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylsulfonylpiperazin-1-yl)-(3-fluorophenyl)methanone is sourced from PubChem (CID 1151553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).