(3S,5S)-1-(3,4-dipropoxyphenyl)sulfonyl-3,5-dimethylpiperidine

C19H31NO4S — CID 95864977

IUPAC(3S,5S)-1-(3,4-dipropoxyphenyl)sulfonyl-3,5-dimethylpiperidine
SMILESCCCOc1ccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)cc1OCCC
InChIInChI=1S/C19H31NO4S/c1-5-9-23-18-8-7-17(12-19(18)24-10-6-2)25(21,22)20-13-15(3)11-16(4)14-20/h7-8,12,15-16H,5-6,9-11,13-14H2,1-4H3/t15-,16-/m0/s1
InChIKeyMMXZBGXQBVIRHF-HOTGVXAUSA-N
MW369.53 g/mol
LogP3.93
Rot. Bonds8

About (3S,5S)-1-(3,4-dipropoxyphenyl)sulfonyl-3,5-dimethylpiperidine

(3S,5S)-1-(3,4-dipropoxyphenyl)sulfonyl-3,5-dimethylpiperidine (PubChem CID 95864977) has the molecular formula C19H31NO4S and a molecular weight of 369.53 g/mol. Its IUPAC name is (3S,5S)-1-(3,4-dipropoxyphenyl)sulfonyl-3,5-dimethylpiperidine.

Molecular Properties

Compound Name(3S,5S)-1-(3,4-dipropoxyphenyl)sulfonyl-3,5-dimethylpiperidine
PubChem CID95864977
Molecular FormulaC19H31NO4S
Molecular Weight369.53 g/mol
Exact Mass369.20
IUPAC Name(3S,5S)-1-(3,4-dipropoxyphenyl)sulfonyl-3,5-dimethylpiperidine
SMILESCCCOc1ccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)cc1OCCC
InChIInChI=1S/C19H31NO4S/c1-5-9-23-18-8-7-17(12-19(18)24-10-6-2)25(21,22)20-13-15(3)11-16(4)14-20/h7-8,12,15-16H,5-6,9-11,13-14H2,1-4H3/t15-,16-/m0/s1
InChIKeyMMXZBGXQBVIRHF-HOTGVXAUSA-N
XLogP3.93
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,5S)-3,5-dimethyl-1-(4-propoxyphenyl)sulfonylpiperidine
CID 2294126
(3S,5S)-1-(4-butoxy-3-tert-butylphenyl)sulfonyl-3,5-dimethylpiperidine
CID 35202417
(2R,6R)-4-(3,4-diethoxyphenyl)sulfonyl-2,6-dimethylmorpholine
CID 9185875
(3S,5S)-1-(4-chloro-3-methoxyphenyl)sulfonyl-3,5-dimethylpiperidine
CID 27244442
1-(3,4-dipropoxyphenyl)sulfonylimidazole
CID 71671433
(2R,6R)-4-(3-butoxy-4-chlorophenyl)sulfonyl-2,6-dimethylmorpholine
CID 35202783
4-(3-butoxy-4-chlorophenyl)sulfonyl-2,6-dimethylmorpholine
CID 45146123
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
1-(2,5-diethoxyphenyl)sulfonyl-3,5-dimethylpiperidine
CID 91670208
1-(4-ethoxy-2,3-dimethylphenyl)sulfonyl-3,5-dimethylpiperidine
CID 43845462
(3S,5S)-1-[3-(methoxymethyl)phenyl]sulfonyl-3,5-dimethylpiperidine
CID 95739230
4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzenesulfonyl chloride
CID 50987777

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-1-(3,4-dipropoxyphenyl)sulfonyl-3,5-dimethylpiperidine?
The IUPAC name of (3S,5S)-1-(3,4-dipropoxyphenyl)sulfonyl-3,5-dimethylpiperidine (CID 95864977) is (3S,5S)-1-(3,4-dipropoxyphenyl)sulfonyl-3,5-dimethylpiperidine.
What is the SMILES notation for (3S,5S)-1-(3,4-dipropoxyphenyl)sulfonyl-3,5-dimethylpiperidine?
The canonical SMILES for (3S,5S)-1-(3,4-dipropoxyphenyl)sulfonyl-3,5-dimethylpiperidine is CCCOc1ccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)cc1OCCC.
What is the InChIKey of (3S,5S)-1-(3,4-dipropoxyphenyl)sulfonyl-3,5-dimethylpiperidine?
The InChIKey is MMXZBGXQBVIRHF-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H31NO4S/c1-5-9-23-18-8-7-17(12-19(18)24-10-6-2)25(21,22)20-13-15(3)11-16(4)14-20/h7-8,12,15-16H,5-6,9-11,13-14H2,1-4H3/t15-,16-/m0/s1.
What are the key properties of (3S,5S)-1-(3,4-dipropoxyphenyl)sulfonyl-3,5-dimethylpiperidine?
(3S,5S)-1-(3,4-dipropoxyphenyl)sulfonyl-3,5-dimethylpiperidine has a molecular weight of 369.53 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-1-(3,4-dipropoxyphenyl)sulfonyl-3,5-dimethylpiperidine is sourced from PubChem (CID 95864977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).