(2-methyl-5-methylsulfonylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone

C14H20N2O3S — CID 124591259

IUPAC(2-methyl-5-methylsulfonylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN[C@H](C)C1
InChIInChI=1S/C14H20N2O3S/c1-10-4-5-12(20(3,18)19)8-13(10)14(17)16-7-6-15-11(2)9-16/h4-5,8,11,15H,6-7,9H2,1-3H3/t11-/m1/s1
InChIKeyKXASOOGFEDTFIB-LLVKDONJSA-N
MW296.39 g/mol
LogP0.83
Rot. Bonds2

About (2-methyl-5-methylsulfonylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone

(2-methyl-5-methylsulfonylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone (PubChem CID 124591259) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is (2-methyl-5-methylsulfonylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-methyl-5-methylsulfonylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
PubChem CID124591259
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name(2-methyl-5-methylsulfonylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN[C@H](C)C1
InChIInChI=1S/C14H20N2O3S/c1-10-4-5-12(20(3,18)19)8-13(10)14(17)16-7-6-15-11(2)9-16/h4-5,8,11,15H,6-7,9H2,1-3H3/t11-/m1/s1
InChIKeyKXASOOGFEDTFIB-LLVKDONJSA-N
XLogP0.83
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5-chloro-2-methylphenyl)-(3-methylpiperazin-1-yl)methanone
CID 82883730
(4-hydroxy-3-methylpiperidin-1-yl)-(2-methyl-5-methylsulfonylphenyl)methanone
CID 114679861
(3-hydroxypyrrolidin-1-yl)-(2-methyl-5-methylsulfonylphenyl)methanone
CID 62918281
(5-fluoro-2-methylphenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119579929
(2-methyl-5-nitrophenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119576802
(2,4-dimethylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81426420
[(3S)-3-methylpiperazin-1-yl]-[3-(4-methylsulfonylphenyl)phenyl]methanone
CID 125169525
(2,5-difluoro-4-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 124695014
4-methoxy-3-(3-methylpiperazine-1-carbonyl)benzenesulfonamide;hydrochloride
CID 119576893
2-[(2R)-4-(2-methyl-5-methylsulfonylbenzoyl)morpholin-2-yl]acetic acid
CID 125134078
(3-methyl-1,4-diazepan-1-yl)-(2-methylphenyl)methanone
CID 82242995
(3-hydroxy-2-methylphenyl)-(3-methylpiperazin-1-yl)methanone
CID 82829933

Frequently Asked Questions

What is the IUPAC name of (2-methyl-5-methylsulfonylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone?
The IUPAC name of (2-methyl-5-methylsulfonylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone (CID 124591259) is (2-methyl-5-methylsulfonylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone.
What is the SMILES notation for (2-methyl-5-methylsulfonylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone?
The canonical SMILES for (2-methyl-5-methylsulfonylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone is Cc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN[C@H](C)C1.
What is the InChIKey of (2-methyl-5-methylsulfonylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone?
The InChIKey is KXASOOGFEDTFIB-LLVKDONJSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-10-4-5-12(20(3,18)19)8-13(10)14(17)16-7-6-15-11(2)9-16/h4-5,8,11,15H,6-7,9H2,1-3H3/t11-/m1/s1.
What are the key properties of (2-methyl-5-methylsulfonylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone?
(2-methyl-5-methylsulfonylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone has a molecular weight of 296.39 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-methylsulfonylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 124591259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).