[3-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]sulfonylphenyl]-thiomorpholin-4-ylmethanone

C17H24N2O4S2 — CID 97192984

IUPAC[3-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]sulfonylphenyl]-thiomorpholin-4-ylmethanone
SMILESC[C@@]1(O)CCCN(S(=O)(=O)c2cccc(C(=O)N3CCSCC3)c2)C1
InChIInChI=1S/C17H24N2O4S2/c1-17(21)6-3-7-19(13-17)25(22,23)15-5-2-4-14(12-15)16(20)18-8-10-24-11-9-18/h2,4-5,12,21H,3,6-11,13H2,1H3/t17-/m1/s1
InChIKeyOJUOCADXCZJOSM-QGZVFWFLSA-N
MW384.52 g/mol
LogP1.41
Rot. Bonds3

About [3-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]sulfonylphenyl]-thiomorpholin-4-ylmethanone

[3-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]sulfonylphenyl]-thiomorpholin-4-ylmethanone (PubChem CID 97192984) has the molecular formula C17H24N2O4S2 and a molecular weight of 384.52 g/mol. Its IUPAC name is [3-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]sulfonylphenyl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]sulfonylphenyl]-thiomorpholin-4-ylmethanone
PubChem CID97192984
Molecular FormulaC17H24N2O4S2
Molecular Weight384.52 g/mol
Exact Mass384.12
IUPAC Name[3-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]sulfonylphenyl]-thiomorpholin-4-ylmethanone
SMILESC[C@@]1(O)CCCN(S(=O)(=O)c2cccc(C(=O)N3CCSCC3)c2)C1
InChIInChI=1S/C17H24N2O4S2/c1-17(21)6-3-7-19(13-17)25(22,23)15-5-2-4-14(12-15)16(20)18-8-10-24-11-9-18/h2,4-5,12,21H,3,6-11,13H2,1H3/t17-/m1/s1
InChIKeyOJUOCADXCZJOSM-QGZVFWFLSA-N
XLogP1.41
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(1,4-oxazepan-4-ylsulfonyl)phenyl]-thiomorpholin-4-ylmethanone
CID 72916871
[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-thiomorpholin-4-ylmethanone
CID 55749048
azocan-1-yl-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 8502510
[3-(azetidin-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 142545287
[3-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylphenyl]-thiomorpholin-4-ylmethanone
CID 72885028
[3-[[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]-thiomorpholin-4-ylmethanone
CID 72852339
[3-(azepan-1-ylsulfonyl)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 24627712
tert-butyl 4-(3-pyrrolidin-1-ylsulfonylbenzoyl)piperazine-1-carboxylate
CID 31517353
(4-phenylpiperidin-1-yl)-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 24660134
(3-bromophenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 115875011
3-(thiomorpholine-4-carbonyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 72882295
morpholin-4-yl-(3-morpholin-4-ylsulfonylphenyl)methanone
CID 743019

Frequently Asked Questions

What is the IUPAC name of [3-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]sulfonylphenyl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [3-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]sulfonylphenyl]-thiomorpholin-4-ylmethanone (CID 97192984) is [3-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]sulfonylphenyl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [3-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]sulfonylphenyl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [3-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]sulfonylphenyl]-thiomorpholin-4-ylmethanone is C[C@@]1(O)CCCN(S(=O)(=O)c2cccc(C(=O)N3CCSCC3)c2)C1.
What is the InChIKey of [3-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]sulfonylphenyl]-thiomorpholin-4-ylmethanone?
The InChIKey is OJUOCADXCZJOSM-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H24N2O4S2/c1-17(21)6-3-7-19(13-17)25(22,23)15-5-2-4-14(12-15)16(20)18-8-10-24-11-9-18/h2,4-5,12,21H,3,6-11,13H2,1H3/t17-/m1/s1.
What are the key properties of [3-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]sulfonylphenyl]-thiomorpholin-4-ylmethanone?
[3-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]sulfonylphenyl]-thiomorpholin-4-ylmethanone has a molecular weight of 384.52 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]sulfonylphenyl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 97192984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).