(3,4-dimethylphenyl) 1-propylsulfonylpiperidine-3-carboxylate

C17H25NO4S — CID 6471685

IUPAC(3,4-dimethylphenyl) 1-propylsulfonylpiperidine-3-carboxylate
SMILESCCCS(=O)(=O)N1CCCC(C(=O)Oc2ccc(C)c(C)c2)C1
InChIInChI=1S/C17H25NO4S/c1-4-10-23(20,21)18-9-5-6-15(12-18)17(19)22-16-8-7-13(2)14(3)11-16/h7-8,11,15H,4-6,9-10,12H2,1-3H3
InChIKeyYNRSQQHQUBCHNR-UHFFFAOYSA-N
MW339.46 g/mol
LogP2.66
Rot. Bonds5

About (3,4-dimethylphenyl) 1-propylsulfonylpiperidine-3-carboxylate

(3,4-dimethylphenyl) 1-propylsulfonylpiperidine-3-carboxylate (PubChem CID 6471685) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is (3,4-dimethylphenyl) 1-propylsulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Name(3,4-dimethylphenyl) 1-propylsulfonylpiperidine-3-carboxylate
PubChem CID6471685
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Name(3,4-dimethylphenyl) 1-propylsulfonylpiperidine-3-carboxylate
SMILESCCCS(=O)(=O)N1CCCC(C(=O)Oc2ccc(C)c(C)c2)C1
InChIInChI=1S/C17H25NO4S/c1-4-10-23(20,21)18-9-5-6-15(12-18)17(19)22-16-8-7-13(2)14(3)11-16/h7-8,11,15H,4-6,9-10,12H2,1-3H3
InChIKeyYNRSQQHQUBCHNR-UHFFFAOYSA-N
XLogP2.66
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dimethylphenyl) (3R)-1-propylsulfonylpiperidine-3-carboxylate
CID 124506427
(3R)-N-(3-chloro-4-methylphenyl)-1-propylsulfonylpiperidine-3-carboxamide
CID 51941069
(3S)-N-[(1S)-1-(4,5-dimethoxy-2-methylphenyl)ethyl]-1-propylsulfonylpiperidine-3-carboxamide
CID 51956611
2,3-dihydroindol-1-yl-[(3S)-1-propylsulfonylpiperidin-3-yl]methanone
CID 51943375
cyclopropyl-[4-(1-propylsulfonylpiperidine-3-carbonyl)piperazin-1-yl]methanone
CID 55682841
(3S)-N-[2-(3-chloro-4-methylphenoxy)ethyl]-1-ethylsulfonylpiperidine-3-carboxamide
CID 125071394
1-(3,4-dimethylphenyl)sulfonyl-4-propylsulfonyl-1,4-diazepane
CID 110799671
ethyl 1-[(4-methylphenyl)methylsulfonyl]piperidine-3-carboxylate
CID 110756011
(3R)-N-[(2R)-2-phenylpropyl]-1-propylsulfonylpiperidine-3-carboxamide
CID 98679681
(3S)-N-(5-chloro-2-fluorophenyl)-1-propylsulfonylpiperidine-3-carboxamide
CID 51955455
N-(3-chloro-2-methylphenyl)-1-propylsulfonylpiperidine-3-carboxamide
CID 55647082
(3R)-N-[2-(4-chlorophenyl)ethyl]-1-propylsulfonylpiperidine-3-carboxamide
CID 51393659

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl) 1-propylsulfonylpiperidine-3-carboxylate?
The IUPAC name of (3,4-dimethylphenyl) 1-propylsulfonylpiperidine-3-carboxylate (CID 6471685) is (3,4-dimethylphenyl) 1-propylsulfonylpiperidine-3-carboxylate.
What is the SMILES notation for (3,4-dimethylphenyl) 1-propylsulfonylpiperidine-3-carboxylate?
The canonical SMILES for (3,4-dimethylphenyl) 1-propylsulfonylpiperidine-3-carboxylate is CCCS(=O)(=O)N1CCCC(C(=O)Oc2ccc(C)c(C)c2)C1.
What is the InChIKey of (3,4-dimethylphenyl) 1-propylsulfonylpiperidine-3-carboxylate?
The InChIKey is YNRSQQHQUBCHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4S/c1-4-10-23(20,21)18-9-5-6-15(12-18)17(19)22-16-8-7-13(2)14(3)11-16/h7-8,11,15H,4-6,9-10,12H2,1-3H3.
What are the key properties of (3,4-dimethylphenyl) 1-propylsulfonylpiperidine-3-carboxylate?
(3,4-dimethylphenyl) 1-propylsulfonylpiperidine-3-carboxylate has a molecular weight of 339.46 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl) 1-propylsulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 6471685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).