N-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide

C26H28F2N2O2S — CID 46052106

IUPACN-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(N(C2CCN(Cc3ccc(F)cc3F)CC2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H28F2N2O2S/c1-19-3-9-23(10-4-19)30(33(31,32)25-11-5-20(2)6-12-25)24-13-15-29(16-14-24)18-21-7-8-22(27)17-26(21)28/h3-12,17,24H,13-16,18H2,1-2H3
InChIKeyRWUBKNXGBURFAG-UHFFFAOYSA-N
MW470.59 g/mol
LogP5.44
Rot. Bonds6

About N-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide

N-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide (PubChem CID 46052106) has the molecular formula C26H28F2N2O2S and a molecular weight of 470.59 g/mol. Its IUPAC name is N-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
PubChem CID46052106
Molecular FormulaC26H28F2N2O2S
Molecular Weight470.59 g/mol
Exact Mass470.18
IUPAC NameN-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(N(C2CCN(Cc3ccc(F)cc3F)CC2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H28F2N2O2S/c1-19-3-9-23(10-4-19)30(33(31,32)25-11-5-20(2)6-12-25)24-13-15-29(16-14-24)18-21-7-8-22(27)17-26(21)28/h3-12,17,24H,13-16,18H2,1-2H3
InChIKeyRWUBKNXGBURFAG-UHFFFAOYSA-N
XLogP5.44
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.59
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide?
The IUPAC name of N-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide (CID 46052106) is N-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide.
What is the SMILES notation for N-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide?
The canonical SMILES for N-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide is Cc1ccc(N(C2CCN(Cc3ccc(F)cc3F)CC2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide?
The InChIKey is RWUBKNXGBURFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N2O2S/c1-19-3-9-23(10-4-19)30(33(31,32)25-11-5-20(2)6-12-25)24-13-15-29(16-14-24)18-21-7-8-22(27)17-26(21)28/h3-12,17,24H,13-16,18H2,1-2H3.
What are the key properties of N-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide?
N-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide has a molecular weight of 470.59 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 46052106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).