2-(benzenesulfonyl)-1-[(3R)-3-methylpiperidin-1-yl]ethanone;1-(4-tert-butylpiperidin-1-yl)-2-morpholin-4-ylethanone;ethane

C31H53N3O5S — CID 162119971

IUPAC2-(benzenesulfonyl)-1-[(3R)-3-methylpiperidin-1-yl]ethanone;1-(4-tert-butylpiperidin-1-yl)-2-morpholin-4-ylethanone;ethane
SMILESCC.CC(C)(C)C1CCN(C(=O)CN2CCOCC2)CC1.C[C@@H]1CCCN(C(=O)CS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C15H28N2O2.C14H19NO3S.C2H6/c1-15(2,3)13-4-6-17(7-5-13)14(18)12-16-8-10-19-11-9-16;1-12-6-5-9-15(10-12)14(16)11-19(17,18)13-7-3-2-4-8-13;1-2/h13H,4-12H2,1-3H3;2-4,7-8,12H,5-6,9-11H2,1H3;1-2H3/t;12-;/m.1./s1
InChIKeyZHGWHSYOSLCKDY-BMAGOJBZSA-N
MW579.85 g/mol
LogP4.35
Rot. Bonds5

About 2-(benzenesulfonyl)-1-[(3R)-3-methylpiperidin-1-yl]ethanone;1-(4-tert-butylpiperidin-1-yl)-2-morpholin-4-ylethanone;ethane

2-(benzenesulfonyl)-1-[(3R)-3-methylpiperidin-1-yl]ethanone;1-(4-tert-butylpiperidin-1-yl)-2-morpholin-4-ylethanone;ethane (PubChem CID 162119971) has the molecular formula C31H53N3O5S and a molecular weight of 579.85 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-1-[(3R)-3-methylpiperidin-1-yl]ethanone;1-(4-tert-butylpiperidin-1-yl)-2-morpholin-4-ylethanone;ethane.

Molecular Properties

Compound Name2-(benzenesulfonyl)-1-[(3R)-3-methylpiperidin-1-yl]ethanone;1-(4-tert-butylpiperidin-1-yl)-2-morpholin-4-ylethanone;ethane
PubChem CID162119971
Molecular FormulaC31H53N3O5S
Molecular Weight579.85 g/mol
Exact Mass579.37
IUPAC Name2-(benzenesulfonyl)-1-[(3R)-3-methylpiperidin-1-yl]ethanone;1-(4-tert-butylpiperidin-1-yl)-2-morpholin-4-ylethanone;ethane
SMILESCC.CC(C)(C)C1CCN(C(=O)CN2CCOCC2)CC1.C[C@@H]1CCCN(C(=O)CS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C15H28N2O2.C14H19NO3S.C2H6/c1-15(2,3)13-4-6-17(7-5-13)14(18)12-16-8-10-19-11-9-16;1-12-6-5-9-15(10-12)14(16)11-19(17,18)13-7-3-2-4-8-13;1-2/h13H,4-12H2,1-3H3;2-4,7-8,12H,5-6,9-11H2,1H3;1-2H3/t;12-;/m.1./s1
InChIKeyZHGWHSYOSLCKDY-BMAGOJBZSA-N
XLogP4.35
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.85
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(benzenesulfonyl)-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 58395167
2-(4-chlorophenyl)sulfonyl-1-(3-methylpiperidin-1-yl)ethanone
CID 112779660
4-[(3R)-1-(2-morpholin-4-ylacetyl)piperidin-3-yl]benzoic acid
CID 97209889
4-[4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]benzenesulfonamide
CID 78877654
1-[(3S)-3-methylpiperidin-1-yl]-2-phenylethanone
CID 668860
1-[2-(benzenesulfonyl)acetyl]piperidine-4-carboxamide
CID 17312294
2-methyl-1-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-2-phenylpropan-1-one
CID 55496523
2-(4-fluorophenyl)sulfonyl-1-morpholin-4-ylethanone
CID 1486407
1-[3-(2-chlorophenyl)pyrrolidin-1-yl]-2-morpholin-4-ylethanone
CID 91767867
1-[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-2-morpholin-4-ylethanone
CID 97110715
1-(4-benzylpiperazin-1-yl)-2-(3-methylpiperidin-1-yl)ethanone
CID 109002007
N-methyl-N-[1-[2-(4-methylpiperidin-1-yl)acetyl]azepan-4-yl]-1-phenylmethanesulfonamide
CID 110248479

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-1-[(3R)-3-methylpiperidin-1-yl]ethanone;1-(4-tert-butylpiperidin-1-yl)-2-morpholin-4-ylethanone;ethane?
The IUPAC name of 2-(benzenesulfonyl)-1-[(3R)-3-methylpiperidin-1-yl]ethanone;1-(4-tert-butylpiperidin-1-yl)-2-morpholin-4-ylethanone;ethane (CID 162119971) is 2-(benzenesulfonyl)-1-[(3R)-3-methylpiperidin-1-yl]ethanone;1-(4-tert-butylpiperidin-1-yl)-2-morpholin-4-ylethanone;ethane.
What is the SMILES notation for 2-(benzenesulfonyl)-1-[(3R)-3-methylpiperidin-1-yl]ethanone;1-(4-tert-butylpiperidin-1-yl)-2-morpholin-4-ylethanone;ethane?
The canonical SMILES for 2-(benzenesulfonyl)-1-[(3R)-3-methylpiperidin-1-yl]ethanone;1-(4-tert-butylpiperidin-1-yl)-2-morpholin-4-ylethanone;ethane is CC.CC(C)(C)C1CCN(C(=O)CN2CCOCC2)CC1.C[C@@H]1CCCN(C(=O)CS(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 2-(benzenesulfonyl)-1-[(3R)-3-methylpiperidin-1-yl]ethanone;1-(4-tert-butylpiperidin-1-yl)-2-morpholin-4-ylethanone;ethane?
The InChIKey is ZHGWHSYOSLCKDY-BMAGOJBZSA-N. The full InChI is InChI=1S/C15H28N2O2.C14H19NO3S.C2H6/c1-15(2,3)13-4-6-17(7-5-13)14(18)12-16-8-10-19-11-9-16;1-12-6-5-9-15(10-12)14(16)11-19(17,18)13-7-3-2-4-8-13;1-2/h13H,4-12H2,1-3H3;2-4,7-8,12H,5-6,9-11H2,1H3;1-2H3/t;12-;/m.1./s1.
What are the key properties of 2-(benzenesulfonyl)-1-[(3R)-3-methylpiperidin-1-yl]ethanone;1-(4-tert-butylpiperidin-1-yl)-2-morpholin-4-ylethanone;ethane?
2-(benzenesulfonyl)-1-[(3R)-3-methylpiperidin-1-yl]ethanone;1-(4-tert-butylpiperidin-1-yl)-2-morpholin-4-ylethanone;ethane has a molecular weight of 579.85 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-1-[(3R)-3-methylpiperidin-1-yl]ethanone;1-(4-tert-butylpiperidin-1-yl)-2-morpholin-4-ylethanone;ethane is sourced from PubChem (CID 162119971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).