2-[4-(benzenesulfonyl)thiomorpholin-1-ium-1-yl]-1-(4-propan-2-ylphenyl)propan-1-one

C22H28NO3S2+ — CID 140741716

IUPAC2-[4-(benzenesulfonyl)thiomorpholin-1-ium-1-yl]-1-(4-propan-2-ylphenyl)propan-1-one
SMILESCC(C)c1ccc(C(=O)C(C)[S+]2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C22H28NO3S2/c1-17(2)19-9-11-20(12-10-19)22(24)18(3)27-15-13-23(14-16-27)28(25,26)21-7-5-4-6-8-21/h4-12,17-18H,13-16H2,1-3H3/q+1
InChIKeyZXEZNVBTRKUZGR-UHFFFAOYSA-N
MW418.60 g/mol
LogP3.70
Rot. Bonds6

About 2-[4-(benzenesulfonyl)thiomorpholin-1-ium-1-yl]-1-(4-propan-2-ylphenyl)propan-1-one

2-[4-(benzenesulfonyl)thiomorpholin-1-ium-1-yl]-1-(4-propan-2-ylphenyl)propan-1-one (PubChem CID 140741716) has the molecular formula C22H28NO3S2+ and a molecular weight of 418.60 g/mol. Its IUPAC name is 2-[4-(benzenesulfonyl)thiomorpholin-1-ium-1-yl]-1-(4-propan-2-ylphenyl)propan-1-one.

Molecular Properties

Compound Name2-[4-(benzenesulfonyl)thiomorpholin-1-ium-1-yl]-1-(4-propan-2-ylphenyl)propan-1-one
PubChem CID140741716
Molecular FormulaC22H28NO3S2+
Molecular Weight418.60 g/mol
Exact Mass418.15
IUPAC Name2-[4-(benzenesulfonyl)thiomorpholin-1-ium-1-yl]-1-(4-propan-2-ylphenyl)propan-1-one
SMILESCC(C)c1ccc(C(=O)C(C)[S+]2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C22H28NO3S2/c1-17(2)19-9-11-20(12-10-19)22(24)18(3)27-15-13-23(14-16-27)28(25,26)21-7-5-4-6-8-21/h4-12,17-18H,13-16H2,1-3H3/q+1
InChIKeyZXEZNVBTRKUZGR-UHFFFAOYSA-N
XLogP3.70
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.60
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-3-(4-ethylphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 7528622
4-(4-Benzenesulfonyl-piperidin-1-yl)-1-(4-fluoro-phenyl)-butan-1-one
CID 11058213
(4-Fluorophenyl)[1-(phenylsulfonyl)-4-piperidinyl]methanone
CID 1438176
1-Propanone, 1-(4-(ethylsulfonyl)phenyl)-2-methyl-3-(1-piperidinyl)-, hydrochloride
CID 3053166
1-Propanone, 1-(4-(butylsulfonyl)phenyl)-2-methyl-3-(1-piperidinyl)-, hydrochloride
CID 3053174
1-Propanone, 2-methyl-1-(4-(phenylsulfonyl)phenyl)-3-(1-piperidinyl)-, hydrochloride
CID 3053178
3,3'-carbonylbis(N,N-diethylbenzenesulfonamide)
CID 2218405
1-[4-[4-[[4-(Trifluoromethyl)phenyl]methyl]piperidin-1-yl]sulfonylphenyl]ethanone
CID 46086984
1-[4-({4-[4-(Trifluoromethyl)phenethyl]piperidino}sulfonyl)phenyl]-1-ethanone
CID 46087027
1-{p-[(S)-3-(p-fluorophenylsulfonyl)-1-piperidylsulfonyl]phenyl}-1-ethanone
CID 99903358
1-(4-Ethylsulfonylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one
CID 3053167
1-(4-Butylsulfonylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one
CID 3053175

Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzenesulfonyl)thiomorpholin-1-ium-1-yl]-1-(4-propan-2-ylphenyl)propan-1-one?
The IUPAC name of 2-[4-(benzenesulfonyl)thiomorpholin-1-ium-1-yl]-1-(4-propan-2-ylphenyl)propan-1-one (CID 140741716) is 2-[4-(benzenesulfonyl)thiomorpholin-1-ium-1-yl]-1-(4-propan-2-ylphenyl)propan-1-one.
What is the SMILES notation for 2-[4-(benzenesulfonyl)thiomorpholin-1-ium-1-yl]-1-(4-propan-2-ylphenyl)propan-1-one?
The canonical SMILES for 2-[4-(benzenesulfonyl)thiomorpholin-1-ium-1-yl]-1-(4-propan-2-ylphenyl)propan-1-one is CC(C)c1ccc(C(=O)C(C)[S+]2CCN(S(=O)(=O)c3ccccc3)CC2)cc1.
What is the InChIKey of 2-[4-(benzenesulfonyl)thiomorpholin-1-ium-1-yl]-1-(4-propan-2-ylphenyl)propan-1-one?
The InChIKey is ZXEZNVBTRKUZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28NO3S2/c1-17(2)19-9-11-20(12-10-19)22(24)18(3)27-15-13-23(14-16-27)28(25,26)21-7-5-4-6-8-21/h4-12,17-18H,13-16H2,1-3H3/q+1.
What are the key properties of 2-[4-(benzenesulfonyl)thiomorpholin-1-ium-1-yl]-1-(4-propan-2-ylphenyl)propan-1-one?
2-[4-(benzenesulfonyl)thiomorpholin-1-ium-1-yl]-1-(4-propan-2-ylphenyl)propan-1-one has a molecular weight of 418.60 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzenesulfonyl)thiomorpholin-1-ium-1-yl]-1-(4-propan-2-ylphenyl)propan-1-one is sourced from PubChem (CID 140741716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).