(4-amino-3,5-difluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone

C12H15F2N3O3S — CID 63186086

IUPAC(4-amino-3,5-difluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)c2cc(F)c(N)c(F)c2)CC1
InChIInChI=1S/C12H15F2N3O3S/c1-21(19,20)17-4-2-16(3-5-17)12(18)8-6-9(13)11(15)10(14)7-8/h6-7H,2-5,15H2,1H3
InChIKeyCXJQHIGQGZJSEB-UHFFFAOYSA-N
MW319.33 g/mol
LogP0.26
Rot. Bonds2

About (4-amino-3,5-difluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone

(4-amino-3,5-difluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 63186086) has the molecular formula C12H15F2N3O3S and a molecular weight of 319.33 g/mol. Its IUPAC name is (4-amino-3,5-difluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4-amino-3,5-difluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID63186086
Molecular FormulaC12H15F2N3O3S
Molecular Weight319.33 g/mol
Exact Mass319.08
IUPAC Name(4-amino-3,5-difluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)c2cc(F)c(N)c(F)c2)CC1
InChIInChI=1S/C12H15F2N3O3S/c1-21(19,20)17-4-2-16(3-5-17)12(18)8-6-9(13)11(15)10(14)7-8/h6-7H,2-5,15H2,1H3
InChIKeyCXJQHIGQGZJSEB-UHFFFAOYSA-N
XLogP0.26
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(4-amino-3,5-difluorophenyl)-piperidin-1-ylmethanone
CID 63187366
(3,5-dibromophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 103907500
4-(3-amino-5-fluoro-4-methylbenzoyl)piperazine-1-sulfonamide
CID 61140079
(4-amino-3,5-difluorophenyl)-(4-methylpiperidin-1-yl)methanone
CID 55160201
(2,5-difluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 110804484
(5-chloro-2-fluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 47136662
(4-aminophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 119702202
(4-methylsulfonylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 1148012
(4-amino-3,5-difluorophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 63185506
2,3-dihydro-1H-inden-5-yl-(4-methylsulfonylpiperazin-1-yl)methanone
CID 51305538
(4-methylsulfonylpiperazin-1-yl)-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 51305545
(4-ethoxy-3-fluorophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110809897

Frequently Asked Questions

What is the IUPAC name of (4-amino-3,5-difluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of (4-amino-3,5-difluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone (CID 63186086) is (4-amino-3,5-difluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for (4-amino-3,5-difluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for (4-amino-3,5-difluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone is CS(=O)(=O)N1CCN(C(=O)c2cc(F)c(N)c(F)c2)CC1.
What is the InChIKey of (4-amino-3,5-difluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is CXJQHIGQGZJSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N3O3S/c1-21(19,20)17-4-2-16(3-5-17)12(18)8-6-9(13)11(15)10(14)7-8/h6-7H,2-5,15H2,1H3.
What are the key properties of (4-amino-3,5-difluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone?
(4-amino-3,5-difluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 319.33 g/mol, XLogP of 0.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3,5-difluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 63186086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).