N-[(4-tert-butylphenyl)methyl]-N-(2-piperidin-1-ylethyl)-3-(trifluoromethyl)benzenesulfonamide

C25H33F3N2O2S — CID 42697576

IUPACN-[(4-tert-butylphenyl)methyl]-N-(2-piperidin-1-ylethyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)(C)c1ccc(CN(CCN2CCCCC2)S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H33F3N2O2S/c1-24(2,3)21-12-10-20(11-13-21)19-30(17-16-29-14-5-4-6-15-29)33(31,32)23-9-7-8-22(18-23)25(26,27)28/h7-13,18H,4-6,14-17,19H2,1-3H3
InChIKeyAGINSBPCSPMQSO-UHFFFAOYSA-N
MW482.61 g/mol
LogP5.68
Rot. Bonds7

About N-[(4-tert-butylphenyl)methyl]-N-(2-piperidin-1-ylethyl)-3-(trifluoromethyl)benzenesulfonamide

N-[(4-tert-butylphenyl)methyl]-N-(2-piperidin-1-ylethyl)-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 42697576) has the molecular formula C25H33F3N2O2S and a molecular weight of 482.61 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-N-(2-piperidin-1-ylethyl)-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-N-(2-piperidin-1-ylethyl)-3-(trifluoromethyl)benzenesulfonamide
PubChem CID42697576
Molecular FormulaC25H33F3N2O2S
Molecular Weight482.61 g/mol
Exact Mass482.22
IUPAC NameN-[(4-tert-butylphenyl)methyl]-N-(2-piperidin-1-ylethyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)(C)c1ccc(CN(CCN2CCCCC2)S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H33F3N2O2S/c1-24(2,3)21-12-10-20(11-13-21)19-30(17-16-29-14-5-4-6-15-29)33(31,32)23-9-7-8-22(18-23)25(26,27)28/h7-13,18H,4-6,14-17,19H2,1-3H3
InChIKeyAGINSBPCSPMQSO-UHFFFAOYSA-N
XLogP5.68
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.61
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(Benzenesulfonyl)-4-benzylpiperazine
CID 711024
1-(3-Fluorobenzyl)-4-[(4-methylphenyl)sulfonyl]piperazine
CID 764400
[2-(3-Fluoro-4-methylphenyl)-4-(4-phenylpiperidyl)butyl]methyl(phenylsulfonyl)amine
CID 479873
1-[3-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylpiperidine
CID 44254051
1-Benzyl-4-[(4-methylphenyl)sulfonyl]piperazine
CID 703908
1-(Benzenesulfonyl)-4-methyl-2-phenylpiperazine
CID 16317268
1-(Phenylsulfonyl)-4-[2-(trifluoromethyl)benzyl]piperazine
CID 1072238
1-(4-Fluorophenyl)sulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine
CID 1342725
9-(Benzenesulfonyl)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecane
CID 3235091
1-[(3,4-Difluorophenyl)sulfonyl]-4-(2-phenylethyl)piperazine
CID 6465550
N-(2-(4-methylpiperazin-1-yl)-2-(p-tolyl)ethyl)benzenesulfonamide
CID 16810756
4-fluoro-2-methyl-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 18578239

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-N-(2-piperidin-1-ylethyl)-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-N-(2-piperidin-1-ylethyl)-3-(trifluoromethyl)benzenesulfonamide (CID 42697576) is N-[(4-tert-butylphenyl)methyl]-N-(2-piperidin-1-ylethyl)-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-N-(2-piperidin-1-ylethyl)-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-N-(2-piperidin-1-ylethyl)-3-(trifluoromethyl)benzenesulfonamide is CC(C)(C)c1ccc(CN(CCN2CCCCC2)S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-N-(2-piperidin-1-ylethyl)-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is AGINSBPCSPMQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N2O2S/c1-24(2,3)21-12-10-20(11-13-21)19-30(17-16-29-14-5-4-6-15-29)33(31,32)23-9-7-8-22(18-23)25(26,27)28/h7-13,18H,4-6,14-17,19H2,1-3H3.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-N-(2-piperidin-1-ylethyl)-3-(trifluoromethyl)benzenesulfonamide?
N-[(4-tert-butylphenyl)methyl]-N-(2-piperidin-1-ylethyl)-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 482.61 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-N-(2-piperidin-1-ylethyl)-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 42697576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).