(2S,3S,4R)-4-chloro-3-ethyl-2-heptyl-1-(4-methylphenyl)sulfonylpiperidine

C21H34ClNO2S — CID 45258573

IUPAC(2S,3S,4R)-4-chloro-3-ethyl-2-heptyl-1-(4-methylphenyl)sulfonylpiperidine
SMILESCCCCCCC[C@H]1[C@H](CC)[C@H](Cl)CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H34ClNO2S/c1-4-6-7-8-9-10-21-19(5-2)20(22)15-16-23(21)26(24,25)18-13-11-17(3)12-14-18/h11-14,19-21H,4-10,15-16H2,1-3H3/t19-,20-,21+/m1/s1
InChIKeyMJTCJEONDQVGBB-NJYVYQBISA-N
MW400.03 g/mol
LogP5.75
Rot. Bonds9

About (2S,3S,4R)-4-chloro-3-ethyl-2-heptyl-1-(4-methylphenyl)sulfonylpiperidine

(2S,3S,4R)-4-chloro-3-ethyl-2-heptyl-1-(4-methylphenyl)sulfonylpiperidine (PubChem CID 45258573) has the molecular formula C21H34ClNO2S and a molecular weight of 400.03 g/mol. Its IUPAC name is (2S,3S,4R)-4-chloro-3-ethyl-2-heptyl-1-(4-methylphenyl)sulfonylpiperidine.

Molecular Properties

Compound Name(2S,3S,4R)-4-chloro-3-ethyl-2-heptyl-1-(4-methylphenyl)sulfonylpiperidine
PubChem CID45258573
Molecular FormulaC21H34ClNO2S
Molecular Weight400.03 g/mol
Exact Mass399.20
IUPAC Name(2S,3S,4R)-4-chloro-3-ethyl-2-heptyl-1-(4-methylphenyl)sulfonylpiperidine
SMILESCCCCCCC[C@H]1[C@H](CC)[C@H](Cl)CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H34ClNO2S/c1-4-6-7-8-9-10-21-19(5-2)20(22)15-16-23(21)26(24,25)18-13-11-17(3)12-14-18/h11-14,19-21H,4-10,15-16H2,1-3H3/t19-,20-,21+/m1/s1
InChIKeyMJTCJEONDQVGBB-NJYVYQBISA-N
XLogP5.75
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.03
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-hexyl-1-(4-methylphenyl)sulfonylaziridine
CID 102355352
(2R)-1-(4-methylphenyl)sulfonyl-2-octylaziridine
CID 95240344
(2R)-2-butyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101030218
2-(butoxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 71037189
2-butyl-1-(4-methylphenyl)sulfonylpiperidine
CID 177451088
2-hexyl-1-(4-methylphenyl)sulfonylpiperazin-4-ium chloride
CID 11121973
(2R,3S,5S)-5-ethyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-pentylpyrrolidine
CID 23244311
N-[(2R,4S)-1-(4-methylphenyl)sulfonyl-2-pentylpiperidin-4-yl]acetamide
CID 102416695
1-[1-(4-methylphenyl)sulfonylazetidin-2-yl]non-2-yn-1-one
CID 122373239
3-methylidene-1-(4-methylphenyl)sulfonyl-2-octyl-4-propan-2-ylidenepyrrolidine
CID 10500564
2-(4-methylphenyl)sulfonyl-4-pentyl-2-azabicyclo[3.2.1]octane
CID 134851500
2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one
CID 101156306

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-4-chloro-3-ethyl-2-heptyl-1-(4-methylphenyl)sulfonylpiperidine?
The IUPAC name of (2S,3S,4R)-4-chloro-3-ethyl-2-heptyl-1-(4-methylphenyl)sulfonylpiperidine (CID 45258573) is (2S,3S,4R)-4-chloro-3-ethyl-2-heptyl-1-(4-methylphenyl)sulfonylpiperidine.
What is the SMILES notation for (2S,3S,4R)-4-chloro-3-ethyl-2-heptyl-1-(4-methylphenyl)sulfonylpiperidine?
The canonical SMILES for (2S,3S,4R)-4-chloro-3-ethyl-2-heptyl-1-(4-methylphenyl)sulfonylpiperidine is CCCCCCC[C@H]1[C@H](CC)[C@H](Cl)CCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2S,3S,4R)-4-chloro-3-ethyl-2-heptyl-1-(4-methylphenyl)sulfonylpiperidine?
The InChIKey is MJTCJEONDQVGBB-NJYVYQBISA-N. The full InChI is InChI=1S/C21H34ClNO2S/c1-4-6-7-8-9-10-21-19(5-2)20(22)15-16-23(21)26(24,25)18-13-11-17(3)12-14-18/h11-14,19-21H,4-10,15-16H2,1-3H3/t19-,20-,21+/m1/s1.
What are the key properties of (2S,3S,4R)-4-chloro-3-ethyl-2-heptyl-1-(4-methylphenyl)sulfonylpiperidine?
(2S,3S,4R)-4-chloro-3-ethyl-2-heptyl-1-(4-methylphenyl)sulfonylpiperidine has a molecular weight of 400.03 g/mol, XLogP of 5.75, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-4-chloro-3-ethyl-2-heptyl-1-(4-methylphenyl)sulfonylpiperidine is sourced from PubChem (CID 45258573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).