(1S,2S,3S,5S)-3-(benzenesulfonyl)-1,5-dimethyl-1-oxido-2-phenylpyrrolidin-1-ium

C18H21NO3S — CID 11809715

IUPAC(1S,2S,3S,5S)-3-(benzenesulfonyl)-1,5-dimethyl-1-oxido-2-phenylpyrrolidin-1-ium
SMILESC[C@H]1C[C@H](S(=O)(=O)c2ccccc2)[C@H](c2ccccc2)[N@@+]1(C)[O-]
InChIInChI=1S/C18H21NO3S/c1-14-13-17(23(21,22)16-11-7-4-8-12-16)18(19(14,2)20)15-9-5-3-6-10-15/h3-12,14,17-18H,13H2,1-2H3/t14-,17-,18-,19-/m0/s1
InChIKeyXEJOVKBMFNJELR-QZHFEQFPSA-N
MW331.44 g/mol
LogP3.31
Rot. Bonds3

About (1S,2S,3S,5S)-3-(benzenesulfonyl)-1,5-dimethyl-1-oxido-2-phenylpyrrolidin-1-ium

(1S,2S,3S,5S)-3-(benzenesulfonyl)-1,5-dimethyl-1-oxido-2-phenylpyrrolidin-1-ium (PubChem CID 11809715) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is (1S,2S,3S,5S)-3-(benzenesulfonyl)-1,5-dimethyl-1-oxido-2-phenylpyrrolidin-1-ium.

Molecular Properties

Compound Name(1S,2S,3S,5S)-3-(benzenesulfonyl)-1,5-dimethyl-1-oxido-2-phenylpyrrolidin-1-ium
PubChem CID11809715
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name(1S,2S,3S,5S)-3-(benzenesulfonyl)-1,5-dimethyl-1-oxido-2-phenylpyrrolidin-1-ium
SMILESC[C@H]1C[C@H](S(=O)(=O)c2ccccc2)[C@H](c2ccccc2)[N@@+]1(C)[O-]
InChIInChI=1S/C18H21NO3S/c1-14-13-17(23(21,22)16-11-7-4-8-12-16)18(19(14,2)20)15-9-5-3-6-10-15/h3-12,14,17-18H,13H2,1-2H3/t14-,17-,18-,19-/m0/s1
InChIKeyXEJOVKBMFNJELR-QZHFEQFPSA-N
XLogP3.31
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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CID 99999285
trans-(1R,2R)-2-(benzenesulfonyl)cyclopropane-1-carbaldehyde
CID 99999364
[2-(benzenesulfonyl)cyclopropyl]benzene;carbon monoxide;chromium
CID 11728948
4-(benzenesulfonyl)-6-methyloxan-3-ol
CID 101176023
[(1R,2R)-2-methylcyclohexyl]sulfonylbenzene
CID 102011157
(2-methylcyclopentyl)sulfonylbenzene
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(1R,2S,4R)-2-(benzenesulfonyl)-4-tert-butylcyclohexan-1-ol
CID 15444149
(1R,2R,5R)-2-(benzenesulfonyl)-5-methylcyclohexan-1-ol
CID 164781537
1-[2-(benzenesulfonyl)cyclopropyl]ethanone
CID 24975351
2-(benzenesulfonyl)-4-propan-2-ylcyclohexan-1-ol
CID 62917891
(3S,4S)-4-(benzenesulfonyl)-2-methyl-3-phenyl-1,2-oxazolidine
CID 1486299
(4R,5S,6S)-5-(benzenesulfonyl)-4-methyl-6-phenyloxan-2-one
CID 102593365

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,5S)-3-(benzenesulfonyl)-1,5-dimethyl-1-oxido-2-phenylpyrrolidin-1-ium?
The IUPAC name of (1S,2S,3S,5S)-3-(benzenesulfonyl)-1,5-dimethyl-1-oxido-2-phenylpyrrolidin-1-ium (CID 11809715) is (1S,2S,3S,5S)-3-(benzenesulfonyl)-1,5-dimethyl-1-oxido-2-phenylpyrrolidin-1-ium.
What is the SMILES notation for (1S,2S,3S,5S)-3-(benzenesulfonyl)-1,5-dimethyl-1-oxido-2-phenylpyrrolidin-1-ium?
The canonical SMILES for (1S,2S,3S,5S)-3-(benzenesulfonyl)-1,5-dimethyl-1-oxido-2-phenylpyrrolidin-1-ium is C[C@H]1C[C@H](S(=O)(=O)c2ccccc2)[C@H](c2ccccc2)[N@@+]1(C)[O-].
What is the InChIKey of (1S,2S,3S,5S)-3-(benzenesulfonyl)-1,5-dimethyl-1-oxido-2-phenylpyrrolidin-1-ium?
The InChIKey is XEJOVKBMFNJELR-QZHFEQFPSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-14-13-17(23(21,22)16-11-7-4-8-12-16)18(19(14,2)20)15-9-5-3-6-10-15/h3-12,14,17-18H,13H2,1-2H3/t14-,17-,18-,19-/m0/s1.
What are the key properties of (1S,2S,3S,5S)-3-(benzenesulfonyl)-1,5-dimethyl-1-oxido-2-phenylpyrrolidin-1-ium?
(1S,2S,3S,5S)-3-(benzenesulfonyl)-1,5-dimethyl-1-oxido-2-phenylpyrrolidin-1-ium has a molecular weight of 331.44 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,5S)-3-(benzenesulfonyl)-1,5-dimethyl-1-oxido-2-phenylpyrrolidin-1-ium is sourced from PubChem (CID 11809715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).