[3-(1,4-oxazepan-4-ylsulfonyl)phenyl]-thiomorpholin-4-ylmethanone

C16H22N2O4S2 — CID 72916871

IUPAC[3-(1,4-oxazepan-4-ylsulfonyl)phenyl]-thiomorpholin-4-ylmethanone
SMILESO=C(c1cccc(S(=O)(=O)N2CCCOCC2)c1)N1CCSCC1
InChIInChI=1S/C16H22N2O4S2/c19-16(17-7-11-23-12-8-17)14-3-1-4-15(13-14)24(20,21)18-5-2-9-22-10-6-18/h1,3-4,13H,2,5-12H2
InChIKeyCYWDYKBJFBWJBC-UHFFFAOYSA-N
MW370.50 g/mol
LogP1.29
Rot. Bonds3

About [3-(1,4-oxazepan-4-ylsulfonyl)phenyl]-thiomorpholin-4-ylmethanone

[3-(1,4-oxazepan-4-ylsulfonyl)phenyl]-thiomorpholin-4-ylmethanone (PubChem CID 72916871) has the molecular formula C16H22N2O4S2 and a molecular weight of 370.50 g/mol. Its IUPAC name is [3-(1,4-oxazepan-4-ylsulfonyl)phenyl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-(1,4-oxazepan-4-ylsulfonyl)phenyl]-thiomorpholin-4-ylmethanone
PubChem CID72916871
Molecular FormulaC16H22N2O4S2
Molecular Weight370.50 g/mol
Exact Mass370.10
IUPAC Name[3-(1,4-oxazepan-4-ylsulfonyl)phenyl]-thiomorpholin-4-ylmethanone
SMILESO=C(c1cccc(S(=O)(=O)N2CCCOCC2)c1)N1CCSCC1
InChIInChI=1S/C16H22N2O4S2/c19-16(17-7-11-23-12-8-17)14-3-1-4-15(13-14)24(20,21)18-5-2-9-22-10-6-18/h1,3-4,13H,2,5-12H2
InChIKeyCYWDYKBJFBWJBC-UHFFFAOYSA-N
XLogP1.29
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

morpholin-4-yl-(3-morpholin-4-ylsulfonylphenyl)methanone
CID 743019
(3-morpholin-4-ylsulfonylphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119402219
[3-(azetidin-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 142545287
azocan-1-yl-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 8502510
(3-morpholin-4-ylsulfonylphenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 2542470
[3-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]sulfonylphenyl]-thiomorpholin-4-ylmethanone
CID 97192984
[(3S)-3-methylpiperidin-1-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone
CID 8764281
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone
CID 9295928
[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-thiomorpholin-4-ylmethanone
CID 55749048
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone
CID 2326568
[3-[[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]sulfonyl]phenyl]-morpholin-4-ylmethanone
CID 72879903
[3-(azepan-1-ylsulfonyl)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 24627712

Frequently Asked Questions

What is the IUPAC name of [3-(1,4-oxazepan-4-ylsulfonyl)phenyl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [3-(1,4-oxazepan-4-ylsulfonyl)phenyl]-thiomorpholin-4-ylmethanone (CID 72916871) is [3-(1,4-oxazepan-4-ylsulfonyl)phenyl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [3-(1,4-oxazepan-4-ylsulfonyl)phenyl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [3-(1,4-oxazepan-4-ylsulfonyl)phenyl]-thiomorpholin-4-ylmethanone is O=C(c1cccc(S(=O)(=O)N2CCCOCC2)c1)N1CCSCC1.
What is the InChIKey of [3-(1,4-oxazepan-4-ylsulfonyl)phenyl]-thiomorpholin-4-ylmethanone?
The InChIKey is CYWDYKBJFBWJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S2/c19-16(17-7-11-23-12-8-17)14-3-1-4-15(13-14)24(20,21)18-5-2-9-22-10-6-18/h1,3-4,13H,2,5-12H2.
What are the key properties of [3-(1,4-oxazepan-4-ylsulfonyl)phenyl]-thiomorpholin-4-ylmethanone?
[3-(1,4-oxazepan-4-ylsulfonyl)phenyl]-thiomorpholin-4-ylmethanone has a molecular weight of 370.50 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,4-oxazepan-4-ylsulfonyl)phenyl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 72916871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).