(2-ethylphenyl)-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methanone

C15H22N2O3S — CID 84596796

IUPAC(2-ethylphenyl)-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methanone
SMILESCCc1ccccc1C(=O)N1CCN(S(C)(=O)=O)[C@@H](C)C1
InChIInChI=1S/C15H22N2O3S/c1-4-13-7-5-6-8-14(13)15(18)16-9-10-17(12(2)11-16)21(3,19)20/h5-8,12H,4,9-11H2,1-3H3/t12-/m0/s1
InChIKeyCZWAOUSBABOWFS-LBPRGKRZSA-N
MW310.42 g/mol
LogP1.35
Rot. Bonds3

About (2-ethylphenyl)-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methanone

(2-ethylphenyl)-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methanone (PubChem CID 84596796) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is (2-ethylphenyl)-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-ethylphenyl)-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methanone
PubChem CID84596796
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name(2-ethylphenyl)-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methanone
SMILESCCc1ccccc1C(=O)N1CCN(S(C)(=O)=O)[C@@H](C)C1
InChIInChI=1S/C15H22N2O3S/c1-4-13-7-5-6-8-14(13)15(18)16-9-10-17(12(2)11-16)21(3,19)20/h5-8,12H,4,9-11H2,1-3H3/t12-/m0/s1
InChIKeyCZWAOUSBABOWFS-LBPRGKRZSA-N
XLogP1.35
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]benzoic acid
CID 120552705
[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-(2-ethylphenyl)methanone
CID 56887256
(2-fluoro-5-methylphenyl)-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methanone
CID 84596797
5-[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]furan-2-carboxylic acid
CID 120552708
(2-ethylphenyl)-[(4Z)-4-hydroxyimino-3-methylpiperidin-1-yl]methanone
CID 114500832
(4-ethyl-3-methylpiperazin-1-yl)-(2-hydroxyphenyl)methanone
CID 63620718
3-[2-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-2-oxoethyl]benzoic acid
CID 120552722
[(2R)-4-(2-ethylbenzoyl)-2-methylpiperazin-1-yl]-[3-(triazol-1-yl)cyclobutyl]methanone
CID 167770268
2-imidazo[1,2-a]pyridin-2-yl-1-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]ethanone
CID 146126092
1-[4-(benzenesulfonyl)-3-methylpiperazin-1-yl]ethanone
CID 170409197
4-[1-(2-ethylbenzoyl)pyrrolidin-3-yl]benzoic acid
CID 56915433
(2-methyl-3-pyridinyl)-[(3S)-3-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 59161359

Frequently Asked Questions

What is the IUPAC name of (2-ethylphenyl)-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methanone?
The IUPAC name of (2-ethylphenyl)-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methanone (CID 84596796) is (2-ethylphenyl)-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (2-ethylphenyl)-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (2-ethylphenyl)-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methanone is CCc1ccccc1C(=O)N1CCN(S(C)(=O)=O)[C@@H](C)C1.
What is the InChIKey of (2-ethylphenyl)-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methanone?
The InChIKey is CZWAOUSBABOWFS-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-4-13-7-5-6-8-14(13)15(18)16-9-10-17(12(2)11-16)21(3,19)20/h5-8,12H,4,9-11H2,1-3H3/t12-/m0/s1.
What are the key properties of (2-ethylphenyl)-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methanone?
(2-ethylphenyl)-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methanone has a molecular weight of 310.42 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylphenyl)-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 84596796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).