3-(benzenesulfonyl)-1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]propan-1-one

C15H21NO5S — CID 74234702

IUPAC3-(benzenesulfonyl)-1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]propan-1-one
SMILESC[C@]1(O)CCN(C(=O)CCS(=O)(=O)c2ccccc2)C[C@@H]1O
InChIInChI=1S/C15H21NO5S/c1-15(19)8-9-16(11-13(15)17)14(18)7-10-22(20,21)12-5-3-2-4-6-12/h2-6,13,17,19H,7-11H2,1H3/t13-,15-/m0/s1
InChIKeyJIQVJDJVUJVBGC-ZFWWWQNUSA-N
MW327.40 g/mol
LogP0.19
Rot. Bonds4

About 3-(benzenesulfonyl)-1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]propan-1-one

3-(benzenesulfonyl)-1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]propan-1-one (PubChem CID 74234702) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]propan-1-one
PubChem CID74234702
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC Name3-(benzenesulfonyl)-1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]propan-1-one
SMILESC[C@]1(O)CCN(C(=O)CCS(=O)(=O)c2ccccc2)C[C@@H]1O
InChIInChI=1S/C15H21NO5S/c1-15(19)8-9-16(11-13(15)17)14(18)7-10-22(20,21)12-5-3-2-4-6-12/h2-6,13,17,19H,7-11H2,1H3/t13-,15-/m0/s1
InChIKeyJIQVJDJVUJVBGC-ZFWWWQNUSA-N
XLogP0.19
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(benzenesulfonyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)propan-1-one
CID 80702618
1-(4-acetylpiperazin-1-yl)-3-(benzenesulfonyl)propan-1-one
CID 110294965
3-(benzenesulfonyl)-1-(3,5-dimethylpiperidin-1-yl)propan-1-one
CID 17310076
1-[3-(benzenesulfonyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 63005902
3-(benzenesulfonyl)-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 17310128
3-(benzenesulfonyl)-1-(4-methyl-3-phenylpiperazin-1-yl)propan-1-one
CID 110416820
8-[3-(benzenesulfonyl)propanoyl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
CID 72852577
3-(benzenesulfonyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one
CID 17449768
3-(benzenesulfonyl)-1-(9-methyl-1,4,7-triazecan-1-yl)propan-1-one
CID 138668425
1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 72901145
1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 72849026
2-[1-[3-(benzenesulfonyl)propanoyl]azetidin-3-yl]acetic acid
CID 64604611

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]propan-1-one?
The IUPAC name of 3-(benzenesulfonyl)-1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]propan-1-one (CID 74234702) is 3-(benzenesulfonyl)-1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(benzenesulfonyl)-1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(benzenesulfonyl)-1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]propan-1-one is C[C@]1(O)CCN(C(=O)CCS(=O)(=O)c2ccccc2)C[C@@H]1O.
What is the InChIKey of 3-(benzenesulfonyl)-1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]propan-1-one?
The InChIKey is JIQVJDJVUJVBGC-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H21NO5S/c1-15(19)8-9-16(11-13(15)17)14(18)7-10-22(20,21)12-5-3-2-4-6-12/h2-6,13,17,19H,7-11H2,1H3/t13-,15-/m0/s1.
What are the key properties of 3-(benzenesulfonyl)-1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]propan-1-one?
3-(benzenesulfonyl)-1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]propan-1-one has a molecular weight of 327.40 g/mol, XLogP of 0.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 74234702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).