(2-ethylsulfonylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone

C14H20N2O3S — CID 124591302

IUPAC(2-ethylsulfonylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
SMILESCCS(=O)(=O)c1ccccc1C(=O)N1CCN[C@@H](C)C1
InChIInChI=1S/C14H20N2O3S/c1-3-20(18,19)13-7-5-4-6-12(13)14(17)16-9-8-15-11(2)10-16/h4-7,11,15H,3,8-10H2,1-2H3/t11-/m0/s1
InChIKeyYFGHKJYBMPDYJL-NSHDSACASA-N
MW296.39 g/mol
LogP0.91
Rot. Bonds3

About (2-ethylsulfonylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone

(2-ethylsulfonylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone (PubChem CID 124591302) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is (2-ethylsulfonylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-ethylsulfonylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
PubChem CID124591302
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name(2-ethylsulfonylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
SMILESCCS(=O)(=O)c1ccccc1C(=O)N1CCN[C@@H](C)C1
InChIInChI=1S/C14H20N2O3S/c1-3-20(18,19)13-7-5-4-6-12(13)14(17)16-9-8-15-11(2)10-16/h4-7,11,15H,3,8-10H2,1-2H3/t11-/m0/s1
InChIKeyYFGHKJYBMPDYJL-NSHDSACASA-N
XLogP0.91
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-chlorophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427998
(2-iodophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81426406
(2-methoxyphenyl)-(3-methylpiperazin-1-yl)methanone
CID 50999804
(2,3-dihydroxyphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 104894013
(2-ethylsulfonylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 136578600
1-(2-ethylsulfonylbenzoyl)piperidine-4-carboxylic acid
CID 119166683
(3-hydroxy-2-methylphenyl)-(3-methylpiperazin-1-yl)methanone
CID 82829933
(2-chlorophenyl)-(3-methyl-1,4-diazepan-1-yl)methanone
CID 82245120
(2,3-dichlorophenyl)-(3-methylpiperazin-1-yl)methanone
CID 65449557
4-(2-ethylsulfonylbenzoyl)piperazine-2,6-dione
CID 66084710
(3-methylpiperazin-1-yl)-(2-methyl-3-pyridinyl)methanone;dihydrochloride
CID 119578639
2-[4-(2-ethylsulfonylbenzoyl)morpholin-2-yl]acetic acid
CID 119248776

Frequently Asked Questions

What is the IUPAC name of (2-ethylsulfonylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone?
The IUPAC name of (2-ethylsulfonylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone (CID 124591302) is (2-ethylsulfonylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone.
What is the SMILES notation for (2-ethylsulfonylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone?
The canonical SMILES for (2-ethylsulfonylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone is CCS(=O)(=O)c1ccccc1C(=O)N1CCN[C@@H](C)C1.
What is the InChIKey of (2-ethylsulfonylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone?
The InChIKey is YFGHKJYBMPDYJL-NSHDSACASA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-3-20(18,19)13-7-5-4-6-12(13)14(17)16-9-8-15-11(2)10-16/h4-7,11,15H,3,8-10H2,1-2H3/t11-/m0/s1.
What are the key properties of (2-ethylsulfonylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone?
(2-ethylsulfonylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone has a molecular weight of 296.39 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylsulfonylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 124591302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).