[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-[4-(dimethylamino)phenyl]methanone

C19H21F2N3O3S — CID 9277342

IUPAC[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-[4-(dimethylamino)phenyl]methanone
SMILESCN(C)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)cc1
InChIInChI=1S/C19H21F2N3O3S/c1-22(2)16-6-3-14(4-7-16)19(25)23-9-11-24(12-10-23)28(26,27)18-8-5-15(20)13-17(18)21/h3-8,13H,9-12H2,1-2H3
InChIKeyKEINUOQIYHTBMB-UHFFFAOYSA-N
MW409.46 g/mol
LogP2.18
Rot. Bonds4

About [4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-[4-(dimethylamino)phenyl]methanone

[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-[4-(dimethylamino)phenyl]methanone (PubChem CID 9277342) has the molecular formula C19H21F2N3O3S and a molecular weight of 409.46 g/mol. Its IUPAC name is [4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-[4-(dimethylamino)phenyl]methanone.

Molecular Properties

Compound Name[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-[4-(dimethylamino)phenyl]methanone
PubChem CID9277342
Molecular FormulaC19H21F2N3O3S
Molecular Weight409.46 g/mol
Exact Mass409.13
IUPAC Name[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-[4-(dimethylamino)phenyl]methanone
SMILESCN(C)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)cc1
InChIInChI=1S/C19H21F2N3O3S/c1-22(2)16-6-3-14(4-7-16)19(25)23-9-11-24(12-10-23)28(26,27)18-8-5-15(20)13-17(18)21/h3-8,13H,9-12H2,1-2H3
InChIKeyKEINUOQIYHTBMB-UHFFFAOYSA-N
XLogP2.18
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-[4-(dimethylamino)phenyl]methanone?
The IUPAC name of [4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-[4-(dimethylamino)phenyl]methanone (CID 9277342) is [4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-[4-(dimethylamino)phenyl]methanone.
What is the SMILES notation for [4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-[4-(dimethylamino)phenyl]methanone?
The canonical SMILES for [4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-[4-(dimethylamino)phenyl]methanone is CN(C)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)cc1.
What is the InChIKey of [4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-[4-(dimethylamino)phenyl]methanone?
The InChIKey is KEINUOQIYHTBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3O3S/c1-22(2)16-6-3-14(4-7-16)19(25)23-9-11-24(12-10-23)28(26,27)18-8-5-15(20)13-17(18)21/h3-8,13H,9-12H2,1-2H3.
What are the key properties of [4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-[4-(dimethylamino)phenyl]methanone?
[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-[4-(dimethylamino)phenyl]methanone has a molecular weight of 409.46 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-[4-(dimethylamino)phenyl]methanone is sourced from PubChem (CID 9277342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).