4-pentoxy-1-propan-2-ylsulfonylpiperidine

C13H27NO3S — CID 167136616

IUPAC4-pentoxy-1-propan-2-ylsulfonylpiperidine
SMILESCCCCCOC1CCN(S(=O)(=O)C(C)C)CC1
InChIInChI=1S/C13H27NO3S/c1-4-5-6-11-17-13-7-9-14(10-8-13)18(15,16)12(2)3/h12-13H,4-11H2,1-3H3
InChIKeyQJTGOPGIZUCTAC-UHFFFAOYSA-N
MW277.43 g/mol
LogP2.40
Rot. Bonds7

About 4-pentoxy-1-propan-2-ylsulfonylpiperidine

4-pentoxy-1-propan-2-ylsulfonylpiperidine (PubChem CID 167136616) has the molecular formula C13H27NO3S and a molecular weight of 277.43 g/mol. Its IUPAC name is 4-pentoxy-1-propan-2-ylsulfonylpiperidine.

Molecular Properties

Compound Name4-pentoxy-1-propan-2-ylsulfonylpiperidine
PubChem CID167136616
Molecular FormulaC13H27NO3S
Molecular Weight277.43 g/mol
Exact Mass277.17
IUPAC Name4-pentoxy-1-propan-2-ylsulfonylpiperidine
SMILESCCCCCOC1CCN(S(=O)(=O)C(C)C)CC1
InChIInChI=1S/C13H27NO3S/c1-4-5-6-11-17-13-7-9-14(10-8-13)18(15,16)12(2)3/h12-13H,4-11H2,1-3H3
InChIKeyQJTGOPGIZUCTAC-UHFFFAOYSA-N
XLogP2.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-pentoxy-1-propan-2-ylsulfonylpiperidine?
The IUPAC name of 4-pentoxy-1-propan-2-ylsulfonylpiperidine (CID 167136616) is 4-pentoxy-1-propan-2-ylsulfonylpiperidine.
What is the SMILES notation for 4-pentoxy-1-propan-2-ylsulfonylpiperidine?
The canonical SMILES for 4-pentoxy-1-propan-2-ylsulfonylpiperidine is CCCCCOC1CCN(S(=O)(=O)C(C)C)CC1.
What is the InChIKey of 4-pentoxy-1-propan-2-ylsulfonylpiperidine?
The InChIKey is QJTGOPGIZUCTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3S/c1-4-5-6-11-17-13-7-9-14(10-8-13)18(15,16)12(2)3/h12-13H,4-11H2,1-3H3.
What are the key properties of 4-pentoxy-1-propan-2-ylsulfonylpiperidine?
4-pentoxy-1-propan-2-ylsulfonylpiperidine has a molecular weight of 277.43 g/mol, XLogP of 2.40, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentoxy-1-propan-2-ylsulfonylpiperidine is sourced from PubChem (CID 167136616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).