4-fluoro-N-(3-fluoro-4-methylphenyl)-N-[1-(3-methylbutyl)piperidin-4-yl]benzenesulfonamide

C23H30F2N2O2S — CID 46055336

IUPAC4-fluoro-N-(3-fluoro-4-methylphenyl)-N-[1-(3-methylbutyl)piperidin-4-yl]benzenesulfonamide
SMILESCc1ccc(N(C2CCN(CCC(C)C)CC2)S(=O)(=O)c2ccc(F)cc2)cc1F
InChIInChI=1S/C23H30F2N2O2S/c1-17(2)10-13-26-14-11-20(12-15-26)27(21-7-4-18(3)23(25)16-21)30(28,29)22-8-5-19(24)6-9-22/h4-9,16-17,20H,10-15H2,1-3H3
InChIKeyGTJRQCJVOKULOS-UHFFFAOYSA-N
MW436.57 g/mol
LogP4.98
Rot. Bonds7

About 4-fluoro-N-(3-fluoro-4-methylphenyl)-N-[1-(3-methylbutyl)piperidin-4-yl]benzenesulfonamide

4-fluoro-N-(3-fluoro-4-methylphenyl)-N-[1-(3-methylbutyl)piperidin-4-yl]benzenesulfonamide (PubChem CID 46055336) has the molecular formula C23H30F2N2O2S and a molecular weight of 436.57 g/mol. Its IUPAC name is 4-fluoro-N-(3-fluoro-4-methylphenyl)-N-[1-(3-methylbutyl)piperidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-(3-fluoro-4-methylphenyl)-N-[1-(3-methylbutyl)piperidin-4-yl]benzenesulfonamide
PubChem CID46055336
Molecular FormulaC23H30F2N2O2S
Molecular Weight436.57 g/mol
Exact Mass436.20
IUPAC Name4-fluoro-N-(3-fluoro-4-methylphenyl)-N-[1-(3-methylbutyl)piperidin-4-yl]benzenesulfonamide
SMILESCc1ccc(N(C2CCN(CCC(C)C)CC2)S(=O)(=O)c2ccc(F)cc2)cc1F
InChIInChI=1S/C23H30F2N2O2S/c1-17(2)10-13-26-14-11-20(12-15-26)27(21-7-4-18(3)23(25)16-21)30(28,29)22-8-5-19(24)6-9-22/h4-9,16-17,20H,10-15H2,1-3H3
InChIKeyGTJRQCJVOKULOS-UHFFFAOYSA-N
XLogP4.98
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(3-fluoro-4-methylphenyl)-N-[1-(3-methylbutyl)piperidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-(3-fluoro-4-methylphenyl)-N-[1-(3-methylbutyl)piperidin-4-yl]benzenesulfonamide (CID 46055336) is 4-fluoro-N-(3-fluoro-4-methylphenyl)-N-[1-(3-methylbutyl)piperidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-(3-fluoro-4-methylphenyl)-N-[1-(3-methylbutyl)piperidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-(3-fluoro-4-methylphenyl)-N-[1-(3-methylbutyl)piperidin-4-yl]benzenesulfonamide is Cc1ccc(N(C2CCN(CCC(C)C)CC2)S(=O)(=O)c2ccc(F)cc2)cc1F.
What is the InChIKey of 4-fluoro-N-(3-fluoro-4-methylphenyl)-N-[1-(3-methylbutyl)piperidin-4-yl]benzenesulfonamide?
The InChIKey is GTJRQCJVOKULOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N2O2S/c1-17(2)10-13-26-14-11-20(12-15-26)27(21-7-4-18(3)23(25)16-21)30(28,29)22-8-5-19(24)6-9-22/h4-9,16-17,20H,10-15H2,1-3H3.
What are the key properties of 4-fluoro-N-(3-fluoro-4-methylphenyl)-N-[1-(3-methylbutyl)piperidin-4-yl]benzenesulfonamide?
4-fluoro-N-(3-fluoro-4-methylphenyl)-N-[1-(3-methylbutyl)piperidin-4-yl]benzenesulfonamide has a molecular weight of 436.57 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(3-fluoro-4-methylphenyl)-N-[1-(3-methylbutyl)piperidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 46055336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).