1-(4-fluoro-3-methylphenyl)sulfonyl-4-methylsulfonylpiperidine

C13H18FNO4S2 — CID 71805710

IUPAC1-(4-fluoro-3-methylphenyl)sulfonyl-4-methylsulfonylpiperidine
SMILESCc1cc(S(=O)(=O)N2CCC(S(C)(=O)=O)CC2)ccc1F
InChIInChI=1S/C13H18FNO4S2/c1-10-9-12(3-4-13(10)14)21(18,19)15-7-5-11(6-8-15)20(2,16)17/h3-4,9,11H,5-8H2,1-2H3
InChIKeyBRNZNHLBXHAMQN-UHFFFAOYSA-N
MW335.42 g/mol
LogP1.33
Rot. Bonds3

About 1-(4-fluoro-3-methylphenyl)sulfonyl-4-methylsulfonylpiperidine

1-(4-fluoro-3-methylphenyl)sulfonyl-4-methylsulfonylpiperidine (PubChem CID 71805710) has the molecular formula C13H18FNO4S2 and a molecular weight of 335.42 g/mol. Its IUPAC name is 1-(4-fluoro-3-methylphenyl)sulfonyl-4-methylsulfonylpiperidine.

Molecular Properties

Compound Name1-(4-fluoro-3-methylphenyl)sulfonyl-4-methylsulfonylpiperidine
PubChem CID71805710
Molecular FormulaC13H18FNO4S2
Molecular Weight335.42 g/mol
Exact Mass335.07
IUPAC Name1-(4-fluoro-3-methylphenyl)sulfonyl-4-methylsulfonylpiperidine
SMILESCc1cc(S(=O)(=O)N2CCC(S(C)(=O)=O)CC2)ccc1F
InChIInChI=1S/C13H18FNO4S2/c1-10-9-12(3-4-13(10)14)21(18,19)15-7-5-11(6-8-15)20(2,16)17/h3-4,9,11H,5-8H2,1-2H3
InChIKeyBRNZNHLBXHAMQN-UHFFFAOYSA-N
XLogP1.33
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-methylphenyl)sulfonyl-4-methylsulfonylpiperidine?
The IUPAC name of 1-(4-fluoro-3-methylphenyl)sulfonyl-4-methylsulfonylpiperidine (CID 71805710) is 1-(4-fluoro-3-methylphenyl)sulfonyl-4-methylsulfonylpiperidine.
What is the SMILES notation for 1-(4-fluoro-3-methylphenyl)sulfonyl-4-methylsulfonylpiperidine?
The canonical SMILES for 1-(4-fluoro-3-methylphenyl)sulfonyl-4-methylsulfonylpiperidine is Cc1cc(S(=O)(=O)N2CCC(S(C)(=O)=O)CC2)ccc1F.
What is the InChIKey of 1-(4-fluoro-3-methylphenyl)sulfonyl-4-methylsulfonylpiperidine?
The InChIKey is BRNZNHLBXHAMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO4S2/c1-10-9-12(3-4-13(10)14)21(18,19)15-7-5-11(6-8-15)20(2,16)17/h3-4,9,11H,5-8H2,1-2H3.
What are the key properties of 1-(4-fluoro-3-methylphenyl)sulfonyl-4-methylsulfonylpiperidine?
1-(4-fluoro-3-methylphenyl)sulfonyl-4-methylsulfonylpiperidine has a molecular weight of 335.42 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-methylphenyl)sulfonyl-4-methylsulfonylpiperidine is sourced from PubChem (CID 71805710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).