[3-[[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]-thiomorpholin-4-ylmethanone

C17H23N3O3S2 — CID 72852339

IUPAC[3-[[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]-thiomorpholin-4-ylmethanone
SMILESO=C(c1cccc(S(=O)(=O)N2[C@@H]3CC[C@H]2CNC3)c1)N1CCSCC1
InChIInChI=1S/C17H23N3O3S2/c21-17(19-6-8-24-9-7-19)13-2-1-3-16(10-13)25(22,23)20-14-4-5-15(20)12-18-11-14/h1-3,10,14-15,18H,4-9,11-12H2/t14-,15+
InChIKeyHGWUCGWGSDZEOH-GASCZTMLSA-N
MW381.52 g/mol
LogP1.00
Rot. Bonds3

About [3-[[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]-thiomorpholin-4-ylmethanone

[3-[[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]-thiomorpholin-4-ylmethanone (PubChem CID 72852339) has the molecular formula C17H23N3O3S2 and a molecular weight of 381.52 g/mol. Its IUPAC name is [3-[[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-[[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]-thiomorpholin-4-ylmethanone
PubChem CID72852339
Molecular FormulaC17H23N3O3S2
Molecular Weight381.52 g/mol
Exact Mass381.12
IUPAC Name[3-[[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]-thiomorpholin-4-ylmethanone
SMILESO=C(c1cccc(S(=O)(=O)N2[C@@H]3CC[C@H]2CNC3)c1)N1CCSCC1
InChIInChI=1S/C17H23N3O3S2/c21-17(19-6-8-24-9-7-19)13-2-1-3-16(10-13)25(22,23)20-14-4-5-15(20)12-18-11-14/h1-3,10,14-15,18H,4-9,11-12H2/t14-,15+
InChIKeyHGWUCGWGSDZEOH-GASCZTMLSA-N
XLogP1.00
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-thiomorpholin-4-ylmethanone
CID 55749048
[3-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylphenyl]-thiomorpholin-4-ylmethanone
CID 72885028
[3-(1,4-oxazepan-4-ylsulfonyl)phenyl]-thiomorpholin-4-ylmethanone
CID 72916871
3-(thiomorpholine-4-carbonyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 72882295
[3-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]sulfonylphenyl]-thiomorpholin-4-ylmethanone
CID 97192984
3-(azetidine-1-carbonyl)-N-methyl-N-(thian-4-yl)benzenesulfonamide
CID 77083695
(3-aminophenyl)-thiomorpholin-4-ylmethanone
CID 28786527
[3-(azetidin-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 142545287
azocan-1-yl-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 8502510
N-(1-phenylethyl)-3-(thiomorpholine-4-carbonyl)benzenesulfonamide
CID 78902809
[3-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]-morpholin-4-ylmethanone
CID 110677156
(3-morpholin-4-ylsulfonylphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119402219

Frequently Asked Questions

What is the IUPAC name of [3-[[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [3-[[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]-thiomorpholin-4-ylmethanone (CID 72852339) is [3-[[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [3-[[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [3-[[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]-thiomorpholin-4-ylmethanone is O=C(c1cccc(S(=O)(=O)N2[C@@H]3CC[C@H]2CNC3)c1)N1CCSCC1.
What is the InChIKey of [3-[[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]-thiomorpholin-4-ylmethanone?
The InChIKey is HGWUCGWGSDZEOH-GASCZTMLSA-N. The full InChI is InChI=1S/C17H23N3O3S2/c21-17(19-6-8-24-9-7-19)13-2-1-3-16(10-13)25(22,23)20-14-4-5-15(20)12-18-11-14/h1-3,10,14-15,18H,4-9,11-12H2/t14-,15+.
What are the key properties of [3-[[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]-thiomorpholin-4-ylmethanone?
[3-[[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]-thiomorpholin-4-ylmethanone has a molecular weight of 381.52 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 72852339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).