N-[1-[(2S)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]-N-(2-methylpropyl)-3-(trifluoromethyl)benzenesulfonamide

C23H36F3N3O3S — CID 11605599

IUPACN-[1-[(2S)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]-N-(2-methylpropyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESCN[C@@H](CC(C)C)C(=O)N1CCC(N(CC(C)C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H36F3N3O3S/c1-16(2)13-21(27-5)22(30)28-11-9-19(10-12-28)29(15-17(3)4)33(31,32)20-8-6-7-18(14-20)23(24,25)26/h6-8,14,16-17,19,21,27H,9-13,15H2,1-5H3/t21-/m0/s1
InChIKeyWGMRWDMHIFPWOL-NRFANRHFSA-N
MW491.62 g/mol
LogP3.98
Rot. Bonds9

About N-[1-[(2S)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]-N-(2-methylpropyl)-3-(trifluoromethyl)benzenesulfonamide

N-[1-[(2S)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]-N-(2-methylpropyl)-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 11605599) has the molecular formula C23H36F3N3O3S and a molecular weight of 491.62 g/mol. Its IUPAC name is N-[1-[(2S)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]-N-(2-methylpropyl)-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[1-[(2S)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]-N-(2-methylpropyl)-3-(trifluoromethyl)benzenesulfonamide
PubChem CID11605599
Molecular FormulaC23H36F3N3O3S
Molecular Weight491.62 g/mol
Exact Mass491.24
IUPAC NameN-[1-[(2S)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]-N-(2-methylpropyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESCN[C@@H](CC(C)C)C(=O)N1CCC(N(CC(C)C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H36F3N3O3S/c1-16(2)13-21(27-5)22(30)28-11-9-19(10-12-28)29(15-17(3)4)33(31,32)20-8-6-7-18(14-20)23(24,25)26/h6-8,14,16-17,19,21,27H,9-13,15H2,1-5H3/t21-/m0/s1
InChIKeyWGMRWDMHIFPWOL-NRFANRHFSA-N
XLogP3.98
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2S)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]-N-(2-methylpropyl)-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[1-[(2S)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]-N-(2-methylpropyl)-3-(trifluoromethyl)benzenesulfonamide (CID 11605599) is N-[1-[(2S)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]-N-(2-methylpropyl)-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[1-[(2S)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]-N-(2-methylpropyl)-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[1-[(2S)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]-N-(2-methylpropyl)-3-(trifluoromethyl)benzenesulfonamide is CN[C@@H](CC(C)C)C(=O)N1CCC(N(CC(C)C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[1-[(2S)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]-N-(2-methylpropyl)-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is WGMRWDMHIFPWOL-NRFANRHFSA-N. The full InChI is InChI=1S/C23H36F3N3O3S/c1-16(2)13-21(27-5)22(30)28-11-9-19(10-12-28)29(15-17(3)4)33(31,32)20-8-6-7-18(14-20)23(24,25)26/h6-8,14,16-17,19,21,27H,9-13,15H2,1-5H3/t21-/m0/s1.
What are the key properties of N-[1-[(2S)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]-N-(2-methylpropyl)-3-(trifluoromethyl)benzenesulfonamide?
N-[1-[(2S)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]-N-(2-methylpropyl)-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 491.62 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2S)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]-N-(2-methylpropyl)-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 11605599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).