1-[2-[1-(3-chlorophenyl)sulfonyl-1-oxidopyrrolidin-1-ium-2-yl]ethyl]-4-methylpiperidine

C18H27ClN2O3S — CID 87894500

IUPAC1-[2-[1-(3-chlorophenyl)sulfonyl-1-oxidopyrrolidin-1-ium-2-yl]ethyl]-4-methylpiperidine
SMILESCC1CCN(CCC2CCC[N+]2([O-])S(=O)(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C18H27ClN2O3S/c1-15-7-10-20(11-8-15)12-9-17-5-3-13-21(17,22)25(23,24)18-6-2-4-16(19)14-18/h2,4,6,14-15,17H,3,5,7-13H2,1H3
InChIKeyACXTYIJPIFXTLU-UHFFFAOYSA-N
MW386.95 g/mol
LogP3.63
Rot. Bonds5

About 1-[2-[1-(3-chlorophenyl)sulfonyl-1-oxidopyrrolidin-1-ium-2-yl]ethyl]-4-methylpiperidine

1-[2-[1-(3-chlorophenyl)sulfonyl-1-oxidopyrrolidin-1-ium-2-yl]ethyl]-4-methylpiperidine (PubChem CID 87894500) has the molecular formula C18H27ClN2O3S and a molecular weight of 386.95 g/mol. Its IUPAC name is 1-[2-[1-(3-chlorophenyl)sulfonyl-1-oxidopyrrolidin-1-ium-2-yl]ethyl]-4-methylpiperidine.

Molecular Properties

Compound Name1-[2-[1-(3-chlorophenyl)sulfonyl-1-oxidopyrrolidin-1-ium-2-yl]ethyl]-4-methylpiperidine
PubChem CID87894500
Molecular FormulaC18H27ClN2O3S
Molecular Weight386.95 g/mol
Exact Mass386.14
IUPAC Name1-[2-[1-(3-chlorophenyl)sulfonyl-1-oxidopyrrolidin-1-ium-2-yl]ethyl]-4-methylpiperidine
SMILESCC1CCN(CCC2CCC[N+]2([O-])S(=O)(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C18H27ClN2O3S/c1-15-7-10-20(11-8-15)12-9-17-5-3-13-21(17,22)25(23,24)18-6-2-4-16(19)14-18/h2,4,6,14-15,17H,3,5,7-13H2,1H3
InChIKeyACXTYIJPIFXTLU-UHFFFAOYSA-N
XLogP3.63
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.95
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]methyl]-4-methylpiperidine
CID 46287364
1-[2-[1-(3-chlorophenyl)sulfonylpyrrolidin-2-yl]ethyl]-4-methylpiperidine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 11853608
1-[2-[(2R)-1-(3-methoxyphenyl)sulfonylpyrrolidin-2-yl]ethyl]-4-methylpiperidine
CID 10499156
N-[(3-chlorophenyl)methyl]-2-(4-methylpiperidin-1-yl)ethanamine
CID 61240464
N-(3-chlorophenyl)-3-(4-methylpiperidin-1-yl)propanamide
CID 109014570
4-[(4-methylpiperidin-1-yl)methyl]benzenesulfonic acid
CID 94830309
1-(3-chlorophenyl)-N-[3-(4-methylpiperidin-1-yl)propyl]propan-1-amine
CID 43094241
3-chloro-N-methyl-N-[3-(4-methylpiperidin-1-yl)cyclopentyl]benzenesulfonamide;hydrochloride
CID 69420299
1-[2-[(2R)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]ethyl]-4-methylpiperidine
CID 53361019
3-chloro-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 57395160
1-(3-chlorophenyl)sulfonyl-2-ethylpyrrolidine
CID 110604704
1-[3-(4-chlorophenyl)sulfonylphenyl]sulfonyl-4-methylpiperidine
CID 23820476

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(3-chlorophenyl)sulfonyl-1-oxidopyrrolidin-1-ium-2-yl]ethyl]-4-methylpiperidine?
The IUPAC name of 1-[2-[1-(3-chlorophenyl)sulfonyl-1-oxidopyrrolidin-1-ium-2-yl]ethyl]-4-methylpiperidine (CID 87894500) is 1-[2-[1-(3-chlorophenyl)sulfonyl-1-oxidopyrrolidin-1-ium-2-yl]ethyl]-4-methylpiperidine.
What is the SMILES notation for 1-[2-[1-(3-chlorophenyl)sulfonyl-1-oxidopyrrolidin-1-ium-2-yl]ethyl]-4-methylpiperidine?
The canonical SMILES for 1-[2-[1-(3-chlorophenyl)sulfonyl-1-oxidopyrrolidin-1-ium-2-yl]ethyl]-4-methylpiperidine is CC1CCN(CCC2CCC[N+]2([O-])S(=O)(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[2-[1-(3-chlorophenyl)sulfonyl-1-oxidopyrrolidin-1-ium-2-yl]ethyl]-4-methylpiperidine?
The InChIKey is ACXTYIJPIFXTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O3S/c1-15-7-10-20(11-8-15)12-9-17-5-3-13-21(17,22)25(23,24)18-6-2-4-16(19)14-18/h2,4,6,14-15,17H,3,5,7-13H2,1H3.
What are the key properties of 1-[2-[1-(3-chlorophenyl)sulfonyl-1-oxidopyrrolidin-1-ium-2-yl]ethyl]-4-methylpiperidine?
1-[2-[1-(3-chlorophenyl)sulfonyl-1-oxidopyrrolidin-1-ium-2-yl]ethyl]-4-methylpiperidine has a molecular weight of 386.95 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(3-chlorophenyl)sulfonyl-1-oxidopyrrolidin-1-ium-2-yl]ethyl]-4-methylpiperidine is sourced from PubChem (CID 87894500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).