[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-methyl-3-methylsulfonylphenyl)methanone

C16H24N2O3S — CID 124569319

IUPAC[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-methyl-3-methylsulfonylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCCC[C@H]2[C@H](C)N)cc1S(C)(=O)=O
InChIInChI=1S/C16H24N2O3S/c1-11-7-8-13(10-15(11)22(3,20)21)16(19)18-9-5-4-6-14(18)12(2)17/h7-8,10,12,14H,4-6,9,17H2,1-3H3/t12-,14-/m0/s1
InChIKeySSYHGFBJTFEDFB-JSGCOSHPSA-N
MW324.45 g/mol
LogP1.74
Rot. Bonds3

About [(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-methyl-3-methylsulfonylphenyl)methanone

[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-methyl-3-methylsulfonylphenyl)methanone (PubChem CID 124569319) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is [(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-methyl-3-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-methyl-3-methylsulfonylphenyl)methanone
PubChem CID124569319
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-methyl-3-methylsulfonylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCCC[C@H]2[C@H](C)N)cc1S(C)(=O)=O
InChIInChI=1S/C16H24N2O3S/c1-11-7-8-13(10-15(11)22(3,20)21)16(19)18-9-5-4-6-14(18)12(2)17/h7-8,10,12,14H,4-6,9,17H2,1-3H3/t12-,14-/m0/s1
InChIKeySSYHGFBJTFEDFB-JSGCOSHPSA-N
XLogP1.74
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-methyl-3-methylsulfonylphenyl)methanone
CID 124569318
5-[2-(1-aminoethyl)piperidine-1-carbonyl]-N,N-diethyl-2-methylbenzenesulfonamide;hydrochloride
CID 119437192
[2-(1-aminoethyl)piperidin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 63255158
[2-(1-aminoethyl)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride
CID 119436534
[2-(1-aminoethyl)piperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
CID 119435372
3-[2-(1-aminoethyl)piperidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide
CID 119436957
[2-(1-aminoethyl)piperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone;hydrochloride
CID 119435371
4-[2-(1-aminoethyl)piperidine-1-carbonyl]-N-methylbenzenesulfonamide
CID 119434986
[2-(1-aminoethyl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone;hydrochloride
CID 119436172
4-[2-(1-aminoethyl)piperidine-1-carbonyl]-N-(2-methylpropyl)benzenesulfonamide
CID 119436332
4-[2-(1-aminoethyl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 103805470
[2-(1-aminoethyl)piperidin-1-yl]-[3-(azepan-1-ylsulfonyl)phenyl]methanone;hydrochloride
CID 119435274

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-methyl-3-methylsulfonylphenyl)methanone?
The IUPAC name of [(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-methyl-3-methylsulfonylphenyl)methanone (CID 124569319) is [(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-methyl-3-methylsulfonylphenyl)methanone.
What is the SMILES notation for [(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-methyl-3-methylsulfonylphenyl)methanone?
The canonical SMILES for [(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-methyl-3-methylsulfonylphenyl)methanone is Cc1ccc(C(=O)N2CCCC[C@H]2[C@H](C)N)cc1S(C)(=O)=O.
What is the InChIKey of [(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-methyl-3-methylsulfonylphenyl)methanone?
The InChIKey is SSYHGFBJTFEDFB-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-11-7-8-13(10-15(11)22(3,20)21)16(19)18-9-5-4-6-14(18)12(2)17/h7-8,10,12,14H,4-6,9,17H2,1-3H3/t12-,14-/m0/s1.
What are the key properties of [(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-methyl-3-methylsulfonylphenyl)methanone?
[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-methyl-3-methylsulfonylphenyl)methanone has a molecular weight of 324.45 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-methyl-3-methylsulfonylphenyl)methanone is sourced from PubChem (CID 124569319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).