(2-fluoro-5-methylphenyl)-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methanone

C14H19FN2O3S — CID 84596797

IUPAC(2-fluoro-5-methylphenyl)-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methanone
SMILESCc1ccc(F)c(C(=O)N2CCN(S(C)(=O)=O)[C@@H](C)C2)c1
InChIInChI=1S/C14H19FN2O3S/c1-10-4-5-13(15)12(8-10)14(18)16-6-7-17(11(2)9-16)21(3,19)20/h4-5,8,11H,6-7,9H2,1-3H3/t11-/m0/s1
InChIKeyIUZAIXSHDFBPLL-NSHDSACASA-N
MW314.38 g/mol
LogP1.24
Rot. Bonds2

About (2-fluoro-5-methylphenyl)-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methanone

(2-fluoro-5-methylphenyl)-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methanone (PubChem CID 84596797) has the molecular formula C14H19FN2O3S and a molecular weight of 314.38 g/mol. Its IUPAC name is (2-fluoro-5-methylphenyl)-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-fluoro-5-methylphenyl)-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methanone
PubChem CID84596797
Molecular FormulaC14H19FN2O3S
Molecular Weight314.38 g/mol
Exact Mass314.11
IUPAC Name(2-fluoro-5-methylphenyl)-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methanone
SMILESCc1ccc(F)c(C(=O)N2CCN(S(C)(=O)=O)[C@@H](C)C2)c1
InChIInChI=1S/C14H19FN2O3S/c1-10-4-5-13(15)12(8-10)14(18)16-6-7-17(11(2)9-16)21(3,19)20/h4-5,8,11H,6-7,9H2,1-3H3/t11-/m0/s1
InChIKeyIUZAIXSHDFBPLL-NSHDSACASA-N
XLogP1.24
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-fluoro-5-methylphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 62512522
1-[4-(2-fluoro-5-methylbenzoyl)-3-methylpiperazin-1-yl]-2-methylpropan-1-one
CID 170397058
(2-fluoro-5-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81426729
(2-fluoro-5-methylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 62510549
(8aS)-7-(2-fluoro-5-methylbenzoyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 164631190
azetidin-1-yl-(2-fluoro-5-methylphenyl)methanone
CID 118296976
(3R)-1-(2-fluoro-5-methylbenzoyl)piperidine-3-carboxylic acid
CID 81119715
(2-ethylphenyl)-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methanone
CID 84596796
4-[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]benzoic acid
CID 120552705
(2-fluoro-5-methylphenyl)-piperazin-1-ylmethanone
CID 62514775
(5-amino-2-fluorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 63604305
ethane;(2-fluoro-5-methylphenyl)-morpholin-4-ylmethanone
CID 145081702

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-5-methylphenyl)-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methanone?
The IUPAC name of (2-fluoro-5-methylphenyl)-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methanone (CID 84596797) is (2-fluoro-5-methylphenyl)-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (2-fluoro-5-methylphenyl)-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (2-fluoro-5-methylphenyl)-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methanone is Cc1ccc(F)c(C(=O)N2CCN(S(C)(=O)=O)[C@@H](C)C2)c1.
What is the InChIKey of (2-fluoro-5-methylphenyl)-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methanone?
The InChIKey is IUZAIXSHDFBPLL-NSHDSACASA-N. The full InChI is InChI=1S/C14H19FN2O3S/c1-10-4-5-13(15)12(8-10)14(18)16-6-7-17(11(2)9-16)21(3,19)20/h4-5,8,11H,6-7,9H2,1-3H3/t11-/m0/s1.
What are the key properties of (2-fluoro-5-methylphenyl)-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methanone?
(2-fluoro-5-methylphenyl)-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methanone has a molecular weight of 314.38 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-5-methylphenyl)-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 84596797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).