N-(4-fluorophenyl)-3-methyl-N-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]benzenesulfonamide

C26H26F4N2O2S — CID 46055379

IUPACN-(4-fluorophenyl)-3-methyl-N-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]benzenesulfonamide
SMILESCc1cccc(S(=O)(=O)N(c2ccc(F)cc2)C2CCN(Cc3ccccc3C(F)(F)F)CC2)c1
InChIInChI=1S/C26H26F4N2O2S/c1-19-5-4-7-24(17-19)35(33,34)32(22-11-9-21(27)10-12-22)23-13-15-31(16-14-23)18-20-6-2-3-8-25(20)26(28,29)30/h2-12,17,23H,13-16,18H2,1H3
InChIKeyJMWURMVVVOBRDC-UHFFFAOYSA-N
MW506.57 g/mol
LogP6.01
Rot. Bonds6

About N-(4-fluorophenyl)-3-methyl-N-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]benzenesulfonamide

N-(4-fluorophenyl)-3-methyl-N-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]benzenesulfonamide (PubChem CID 46055379) has the molecular formula C26H26F4N2O2S and a molecular weight of 506.57 g/mol. Its IUPAC name is N-(4-fluorophenyl)-3-methyl-N-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-3-methyl-N-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]benzenesulfonamide
PubChem CID46055379
Molecular FormulaC26H26F4N2O2S
Molecular Weight506.57 g/mol
Exact Mass506.17
IUPAC NameN-(4-fluorophenyl)-3-methyl-N-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]benzenesulfonamide
SMILESCc1cccc(S(=O)(=O)N(c2ccc(F)cc2)C2CCN(Cc3ccccc3C(F)(F)F)CC2)c1
InChIInChI=1S/C26H26F4N2O2S/c1-19-5-4-7-24(17-19)35(33,34)32(22-11-9-21(27)10-12-22)23-13-15-31(16-14-23)18-20-6-2-3-8-25(20)26(28,29)30/h2-12,17,23H,13-16,18H2,1H3
InChIKeyJMWURMVVVOBRDC-UHFFFAOYSA-N
XLogP6.01
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.57
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-Tert-butylbenzenesulfonyl)-4-(4-fluorophenyl)piperazine
CID 1041738
1-(4-Tert-butylbenzenesulfonyl)-4-(2-fluorophenyl)piperazine
CID 1277351
N-(Cyclohexylmethyl)-N-(3-(4-phenylpiperazin-1-yl)propyl)naphthalene-2-sulfonamide
CID 46232622
N-(Cyclohexylmethyl)-N-(3-(4-(4-fluorophenyl)piperazin-1-yl)propyl)naphthalene-2-sulfonamide
CID 46232653
1-[(3,4-Dimethylphenyl)sulfonyl]-4-phenylpiperazine
CID 786037
1-[(4-Fluoro-3-methylphenyl)sulfonyl]-4-(2-methylphenyl)piperazine
CID 1259136
1-(2-Methylphenyl)-4-naphthalen-2-ylsulfonylpiperazine
CID 6468408
N-[3-(4-phenyl-1,2,3,6-tetrahydropyridyl)propyl]-N-phenylbenzenesulphonamide
CID 15710745
(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-{[3-(4-methylpiperazin-1-yl)phenyl]sulfonyl}piperazine
CID 24906104
(2R)-1-{[3-(4-ethylpiperazin-1-yl)phenyl]sulfonyl}-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazine
CID 24906105
(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-1-{[3-(4-isopropylpiperazin-1-yl)phenyl]sulfonyl}-2-methylpiperazine
CID 24906106
(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[(3-pyrrolidin-1-ylphenyl)sulfonyl]piperazine
CID 24906148

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-3-methyl-N-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]benzenesulfonamide?
The IUPAC name of N-(4-fluorophenyl)-3-methyl-N-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]benzenesulfonamide (CID 46055379) is N-(4-fluorophenyl)-3-methyl-N-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]benzenesulfonamide.
What is the SMILES notation for N-(4-fluorophenyl)-3-methyl-N-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]benzenesulfonamide?
The canonical SMILES for N-(4-fluorophenyl)-3-methyl-N-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]benzenesulfonamide is Cc1cccc(S(=O)(=O)N(c2ccc(F)cc2)C2CCN(Cc3ccccc3C(F)(F)F)CC2)c1.
What is the InChIKey of N-(4-fluorophenyl)-3-methyl-N-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]benzenesulfonamide?
The InChIKey is JMWURMVVVOBRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4N2O2S/c1-19-5-4-7-24(17-19)35(33,34)32(22-11-9-21(27)10-12-22)23-13-15-31(16-14-23)18-20-6-2-3-8-25(20)26(28,29)30/h2-12,17,23H,13-16,18H2,1H3.
What are the key properties of N-(4-fluorophenyl)-3-methyl-N-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]benzenesulfonamide?
N-(4-fluorophenyl)-3-methyl-N-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]benzenesulfonamide has a molecular weight of 506.57 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-3-methyl-N-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 46055379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).