(3S,5S)-3,5-dimethyl-1-(2,3,4-trichlorophenyl)sulfonylpiperidine

C13H16Cl3NO2S — CID 124680623

IUPAC(3S,5S)-3,5-dimethyl-1-(2,3,4-trichlorophenyl)sulfonylpiperidine
SMILESC[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(Cl)c(Cl)c2Cl)C1
InChIInChI=1S/C13H16Cl3NO2S/c1-8-5-9(2)7-17(6-8)20(18,19)11-4-3-10(14)12(15)13(11)16/h3-4,8-9H,5-7H2,1-2H3/t8-,9-/m0/s1
InChIKeyOBTVQDXULWUSOW-IUCAKERBSA-N
MW356.70 g/mol
LogP4.31
Rot. Bonds2

About (3S,5S)-3,5-dimethyl-1-(2,3,4-trichlorophenyl)sulfonylpiperidine

(3S,5S)-3,5-dimethyl-1-(2,3,4-trichlorophenyl)sulfonylpiperidine (PubChem CID 124680623) has the molecular formula C13H16Cl3NO2S and a molecular weight of 356.70 g/mol. Its IUPAC name is (3S,5S)-3,5-dimethyl-1-(2,3,4-trichlorophenyl)sulfonylpiperidine.

Molecular Properties

Compound Name(3S,5S)-3,5-dimethyl-1-(2,3,4-trichlorophenyl)sulfonylpiperidine
PubChem CID124680623
Molecular FormulaC13H16Cl3NO2S
Molecular Weight356.70 g/mol
Exact Mass355.00
IUPAC Name(3S,5S)-3,5-dimethyl-1-(2,3,4-trichlorophenyl)sulfonylpiperidine
SMILESC[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(Cl)c(Cl)c2Cl)C1
InChIInChI=1S/C13H16Cl3NO2S/c1-8-5-9(2)7-17(6-8)20(18,19)11-4-3-10(14)12(15)13(11)16/h3-4,8-9H,5-7H2,1-2H3/t8-,9-/m0/s1
InChIKeyOBTVQDXULWUSOW-IUCAKERBSA-N
XLogP4.31
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.70
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dichloro-2-methoxyphenyl)sulfonyl-3,5-dimethylpiperidine
CID 25248844
1-(2,3,4-trichlorophenyl)sulfonylpiperidine
CID 21240790
(3S,5S)-1-(2,4-dichloro-5-methylphenyl)sulfonyl-3,5-dimethylpiperidine
CID 7749543
1-(2-chloro-5-nitrophenyl)sulfonyl-3,5-dimethylpiperidine
CID 43389412
1-(2,3-dichloro-4-methoxyphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105847
(3R,5R)-3,5-dimethyl-1-(2-methylsulfonylphenyl)sulfonylpiperidine
CID 31534082
(3S,5R)-3,5-dimethyl-1-(2-methylsulfonylphenyl)sulfonylpiperidine
CID 31534083
1-(2,3-dichlorophenyl)sulfonyl-3,5-dimethylpiperazine
CID 63872348
1-(2-chloro-4-methylphenyl)sulfonyl-5-methylpiperidin-3-amine
CID 79992997
2,6-dichloro-3-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 61227210
2,6-dichloro-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylaniline
CID 104957703
(3S,5S)-1-(4-chloro-3-methoxyphenyl)sulfonyl-3,5-dimethylpiperidine
CID 27244442

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3,5-dimethyl-1-(2,3,4-trichlorophenyl)sulfonylpiperidine?
The IUPAC name of (3S,5S)-3,5-dimethyl-1-(2,3,4-trichlorophenyl)sulfonylpiperidine (CID 124680623) is (3S,5S)-3,5-dimethyl-1-(2,3,4-trichlorophenyl)sulfonylpiperidine.
What is the SMILES notation for (3S,5S)-3,5-dimethyl-1-(2,3,4-trichlorophenyl)sulfonylpiperidine?
The canonical SMILES for (3S,5S)-3,5-dimethyl-1-(2,3,4-trichlorophenyl)sulfonylpiperidine is C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(Cl)c(Cl)c2Cl)C1.
What is the InChIKey of (3S,5S)-3,5-dimethyl-1-(2,3,4-trichlorophenyl)sulfonylpiperidine?
The InChIKey is OBTVQDXULWUSOW-IUCAKERBSA-N. The full InChI is InChI=1S/C13H16Cl3NO2S/c1-8-5-9(2)7-17(6-8)20(18,19)11-4-3-10(14)12(15)13(11)16/h3-4,8-9H,5-7H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of (3S,5S)-3,5-dimethyl-1-(2,3,4-trichlorophenyl)sulfonylpiperidine?
(3S,5S)-3,5-dimethyl-1-(2,3,4-trichlorophenyl)sulfonylpiperidine has a molecular weight of 356.70 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3,5-dimethyl-1-(2,3,4-trichlorophenyl)sulfonylpiperidine is sourced from PubChem (CID 124680623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).