4-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-4-oxobutane-1-sulfonamide

C17H26N2O4S — CID 56748770

IUPAC4-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-4-oxobutane-1-sulfonamide
SMILESC[C@@]1(O)CCN(C(=O)CCCS(N)(=O)=O)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C17H26N2O4S/c1-17(21)9-10-19(16(20)8-5-11-24(18,22)23)13-15(17)12-14-6-3-2-4-7-14/h2-4,6-7,15,21H,5,8-13H2,1H3,(H2,18,22,23)/t15-,17+/m0/s1
InChIKeyUWYZZKWRKFTBHA-DOTOQJQBSA-N
MW354.47 g/mol
LogP0.90
Rot. Bonds6

About 4-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-4-oxobutane-1-sulfonamide

4-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-4-oxobutane-1-sulfonamide (PubChem CID 56748770) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is 4-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-4-oxobutane-1-sulfonamide.

Molecular Properties

Compound Name4-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-4-oxobutane-1-sulfonamide
PubChem CID56748770
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Name4-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-4-oxobutane-1-sulfonamide
SMILESC[C@@]1(O)CCN(C(=O)CCCS(N)(=O)=O)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C17H26N2O4S/c1-17(21)9-10-19(16(20)8-5-11-24(18,22)23)13-15(17)12-14-6-3-2-4-7-14/h2-4,6-7,15,21H,5,8-13H2,1H3,(H2,18,22,23)/t15-,17+/m0/s1
InChIKeyUWYZZKWRKFTBHA-DOTOQJQBSA-N
XLogP0.90
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-{4-[(Benzylsulfonyl)methyl]-4-hydroxypiperidino}-3-methyl-1-butanone
CID 1474746
1-{4-[(Benzylsulfonyl)methyl]-4-hydroxypiperidino}-2,2-dimethyl-1-propanone
CID 3598781
4-{3-[2-(2-Fluorophenyl)ethyl]-1-piperidinyl}-4-oxo-1-butanesulfonamide
CID 56869161
4-[(3S*,4R*)-3-benzyl-4-hydroxy-4-methyl-1-piperidinyl]-N,N-dimethyl-4-oxobutanamide
CID 56910005
4-{3-[2-(2,6-Difluorophenyl)ethyl]-1-piperidinyl}-4-oxo-1-butanesulfonamide
CID 56867235
4-[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-N,N-dimethyl-4-oxobutanamide
CID 133121543
2-[[4-(4-Fluoro-2-methylphenyl)piperidin-1-yl]sulfonylmethyl]-2-hydroxy-3-methylbutanamide
CID 69644679
3-[2-fluoro-3-(3-fluorophenyl)phenyl]-1-[(2S,3S)-2-hydroxy-2-methyl-1-propanoylpyrrolidin-3-yl]propane-1-sulfonamide
CID 176136490
4-{3-[2-(4-Fluorophenyl)ethyl]-1-piperidinyl}-4-oxo-1-butanesulfonamide
CID 56871790
4-{3-[2-(3-Fluorophenyl)ethyl]-1-piperidinyl}-4-oxo-1-butanesulfonamide
CID 56879103
4-[4-(4-Fluorobenzyl)-1-piperidinyl]-4-oxo-1-butanesulfonamide
CID 70720454
4-[4-(2-Fluorobenzyl)-1-piperidinyl]-4-oxo-1-butanesulfonamide
CID 70758682

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-4-oxobutane-1-sulfonamide?
The IUPAC name of 4-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-4-oxobutane-1-sulfonamide (CID 56748770) is 4-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-4-oxobutane-1-sulfonamide.
What is the SMILES notation for 4-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-4-oxobutane-1-sulfonamide?
The canonical SMILES for 4-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-4-oxobutane-1-sulfonamide is C[C@@]1(O)CCN(C(=O)CCCS(N)(=O)=O)C[C@@H]1Cc1ccccc1.
What is the InChIKey of 4-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-4-oxobutane-1-sulfonamide?
The InChIKey is UWYZZKWRKFTBHA-DOTOQJQBSA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-17(21)9-10-19(16(20)8-5-11-24(18,22)23)13-15(17)12-14-6-3-2-4-7-14/h2-4,6-7,15,21H,5,8-13H2,1H3,(H2,18,22,23)/t15-,17+/m0/s1.
What are the key properties of 4-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-4-oxobutane-1-sulfonamide?
4-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-4-oxobutane-1-sulfonamide has a molecular weight of 354.47 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-4-oxobutane-1-sulfonamide is sourced from PubChem (CID 56748770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).