1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone

C15H21ClN2O3S — CID 125119704

IUPAC1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone
SMILESC[C@@H](N)[C@@H]1CCCN(C(=O)CS(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C15H21ClN2O3S/c1-11(17)12-3-2-8-18(9-12)15(19)10-22(20,21)14-6-4-13(16)5-7-14/h4-7,11-12H,2-3,8-10,17H2,1H3/t11-,12-/m1/s1
InChIKeyDHNKNOYUUFOCRG-VXGBXAGGSA-N
MW344.86 g/mol
LogP1.70
Rot. Bonds4

About 1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone

1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone (PubChem CID 125119704) has the molecular formula C15H21ClN2O3S and a molecular weight of 344.86 g/mol. Its IUPAC name is 1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone.

Molecular Properties

Compound Name1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone
PubChem CID125119704
Molecular FormulaC15H21ClN2O3S
Molecular Weight344.86 g/mol
Exact Mass344.10
IUPAC Name1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone
SMILESC[C@@H](N)[C@@H]1CCCN(C(=O)CS(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C15H21ClN2O3S/c1-11(17)12-3-2-8-18(9-12)15(19)10-22(20,21)14-6-4-13(16)5-7-14/h4-7,11-12H,2-3,8-10,17H2,1H3/t11-,12-/m1/s1
InChIKeyDHNKNOYUUFOCRG-VXGBXAGGSA-N
XLogP1.70
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.86
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenyl)sulfonyl-1-(3-methylpiperidin-1-yl)ethanone
CID 112779660
1-[3-(1-aminoethyl)piperidin-1-yl]-2-ethylsulfonylethanone
CID 119595149
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one;hydrochloride
CID 119594372
1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(2-bromo-4-chlorophenyl)ethanone
CID 125147046
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone
CID 124612046
2-(4-chlorophenyl)sulfonyl-1-(4-methylpiperidin-1-yl)ethanone
CID 78761127
1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(2,5-difluorophenyl)ethanone
CID 124691260
1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 124517338
N-[3-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-3-oxopropyl]-4-propan-2-ylbenzenesulfonamide
CID 99815559
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone
CID 119595105
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]ethanone;hydrochloride
CID 119596276
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone;hydrochloride
CID 119592635

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone?
The IUPAC name of 1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone (CID 125119704) is 1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone.
What is the SMILES notation for 1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone?
The canonical SMILES for 1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone is C[C@@H](N)[C@@H]1CCCN(C(=O)CS(=O)(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone?
The InChIKey is DHNKNOYUUFOCRG-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H21ClN2O3S/c1-11(17)12-3-2-8-18(9-12)15(19)10-22(20,21)14-6-4-13(16)5-7-14/h4-7,11-12H,2-3,8-10,17H2,1H3/t11-,12-/m1/s1.
What are the key properties of 1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone?
1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone has a molecular weight of 344.86 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone is sourced from PubChem (CID 125119704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).