(3S,5S)-3,5-dimethyl-1-(4-propoxyphenyl)sulfonylpiperidine

C16H25NO3S — CID 2294126

IUPAC(3S,5S)-3,5-dimethyl-1-(4-propoxyphenyl)sulfonylpiperidine
SMILESCCCOc1ccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)cc1
InChIInChI=1S/C16H25NO3S/c1-4-9-20-15-5-7-16(8-6-15)21(18,19)17-11-13(2)10-14(3)12-17/h5-8,13-14H,4,9-12H2,1-3H3/t13-,14-/m0/s1
InChIKeyWPQQFCIHAQLNLG-KBPBESRZSA-N
MW311.45 g/mol
LogP3.14
Rot. Bonds5

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

(3S,5S)-3,5-dimethyl-1-(4-propoxyphenyl)sulfonylpiperidine (PubChem CID 2294126) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is (3S,5S)-3,5-dimethyl-1-(4-propoxyphenyl)sulfonylpiperidine.

Molecular Properties

Compound Name(3S,5S)-3,5-dimethyl-1-(4-propoxyphenyl)sulfonylpiperidine
PubChem CID2294126
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name(3S,5S)-3,5-dimethyl-1-(4-propoxyphenyl)sulfonylpiperidine
SMILESCCCOc1ccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)cc1
InChIInChI=1S/C16H25NO3S/c1-4-9-20-15-5-7-16(8-6-15)21(18,19)17-11-13(2)10-14(3)12-17/h5-8,13-14H,4,9-12H2,1-3H3/t13-,14-/m0/s1
InChIKeyWPQQFCIHAQLNLG-KBPBESRZSA-N
XLogP3.14
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,5S)-1-(3,4-dipropoxyphenyl)sulfonyl-3,5-dimethylpiperidine
CID 95864977
1-(4-propoxyphenyl)sulfonylpyrrolidine
CID 60755176
1-(4-propoxyphenyl)sulfonylpyrrolidin-3-ol
CID 62917470
2-(4-bromophenoxy)ethyl 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 4692166
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 41038006
[1-(4-propoxyphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 62371705
1-(4-propoxyphenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119959067
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
[1-(4-propoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119971933
(3S,4R)-4-phenyl-1-(4-propoxyphenyl)sulfonylpyrrolidin-3-amine
CID 120766829
(3S,5S)-1-(4-butoxy-3-tert-butylphenyl)sulfonyl-3,5-dimethylpiperidine
CID 35202417
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-ethoxyphenyl)benzamide
CID 4557243

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3,5-dimethyl-1-(4-propoxyphenyl)sulfonylpiperidine?
The IUPAC name of (3S,5S)-3,5-dimethyl-1-(4-propoxyphenyl)sulfonylpiperidine (CID 2294126) is (3S,5S)-3,5-dimethyl-1-(4-propoxyphenyl)sulfonylpiperidine.
What is the SMILES notation for (3S,5S)-3,5-dimethyl-1-(4-propoxyphenyl)sulfonylpiperidine?
The canonical SMILES for (3S,5S)-3,5-dimethyl-1-(4-propoxyphenyl)sulfonylpiperidine is CCCOc1ccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)cc1.
What is the InChIKey of (3S,5S)-3,5-dimethyl-1-(4-propoxyphenyl)sulfonylpiperidine?
The InChIKey is WPQQFCIHAQLNLG-KBPBESRZSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-4-9-20-15-5-7-16(8-6-15)21(18,19)17-11-13(2)10-14(3)12-17/h5-8,13-14H,4,9-12H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of (3S,5S)-3,5-dimethyl-1-(4-propoxyphenyl)sulfonylpiperidine?
(3S,5S)-3,5-dimethyl-1-(4-propoxyphenyl)sulfonylpiperidine has a molecular weight of 311.45 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3,5-dimethyl-1-(4-propoxyphenyl)sulfonylpiperidine is sourced from PubChem (CID 2294126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).