4-(3-propan-2-ylsulfonylphenyl)-1-propylpiperidine

C17H27NO2S — CID 71653445

IUPAC4-(3-propan-2-ylsulfonylphenyl)-1-propylpiperidine
SMILESCCCN1CCC(c2cccc(S(=O)(=O)C(C)C)c2)CC1
InChIInChI=1S/C17H27NO2S/c1-4-10-18-11-8-15(9-12-18)16-6-5-7-17(13-16)21(19,20)14(2)3/h5-7,13-15H,4,8-12H2,1-3H3
InChIKeyCEQCBBIZFGEVKA-UHFFFAOYSA-N
MW309.48 g/mol
LogP3.46
Rot. Bonds5

About 4-(3-propan-2-ylsulfonylphenyl)-1-propylpiperidine

4-(3-propan-2-ylsulfonylphenyl)-1-propylpiperidine (PubChem CID 71653445) has the molecular formula C17H27NO2S and a molecular weight of 309.48 g/mol. Its IUPAC name is 4-(3-propan-2-ylsulfonylphenyl)-1-propylpiperidine.

Molecular Properties

Compound Name4-(3-propan-2-ylsulfonylphenyl)-1-propylpiperidine
PubChem CID71653445
Molecular FormulaC17H27NO2S
Molecular Weight309.48 g/mol
Exact Mass309.18
IUPAC Name4-(3-propan-2-ylsulfonylphenyl)-1-propylpiperidine
SMILESCCCN1CCC(c2cccc(S(=O)(=O)C(C)C)c2)CC1
InChIInChI=1S/C17H27NO2S/c1-4-10-18-11-8-15(9-12-18)16-6-5-7-17(13-16)21(19,20)14(2)3/h5-7,13-15H,4,8-12H2,1-3H3
InChIKeyCEQCBBIZFGEVKA-UHFFFAOYSA-N
XLogP3.46
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-propan-2-ylsulfonylphenyl)-1-propylpiperidine?
The IUPAC name of 4-(3-propan-2-ylsulfonylphenyl)-1-propylpiperidine (CID 71653445) is 4-(3-propan-2-ylsulfonylphenyl)-1-propylpiperidine.
What is the SMILES notation for 4-(3-propan-2-ylsulfonylphenyl)-1-propylpiperidine?
The canonical SMILES for 4-(3-propan-2-ylsulfonylphenyl)-1-propylpiperidine is CCCN1CCC(c2cccc(S(=O)(=O)C(C)C)c2)CC1.
What is the InChIKey of 4-(3-propan-2-ylsulfonylphenyl)-1-propylpiperidine?
The InChIKey is CEQCBBIZFGEVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-4-10-18-11-8-15(9-12-18)16-6-5-7-17(13-16)21(19,20)14(2)3/h5-7,13-15H,4,8-12H2,1-3H3.
What are the key properties of 4-(3-propan-2-ylsulfonylphenyl)-1-propylpiperidine?
4-(3-propan-2-ylsulfonylphenyl)-1-propylpiperidine has a molecular weight of 309.48 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-propan-2-ylsulfonylphenyl)-1-propylpiperidine is sourced from PubChem (CID 71653445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).