N-[[4-[[(1R,3S)-3-(cyanomethyl)cyclopentyl]amino]phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide

C25H33N3O2S — CID 71612549

IUPACN-[[4-[[(1R,3S)-3-(cyanomethyl)cyclopentyl]amino]phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide
SMILESCC(C)CN(Cc1ccc(N[C@@H]2CC[C@H](CC#N)C2)cc1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C25H33N3O2S/c1-20(2)17-28(31(29,30)19-23-6-4-3-5-7-23)18-22-9-11-24(12-10-22)27-25-13-8-21(16-25)14-15-26/h3-7,9-12,20-21,25,27H,8,13-14,16-19H2,1-2H3/t21-,25-/m1/s1
InChIKeyQJLXNYRLYZIFBQ-PXDATVDWSA-N
MW439.63 g/mol
LogP5.17
Rot. Bonds10

About N-[[4-[[(1R,3S)-3-(cyanomethyl)cyclopentyl]amino]phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide

N-[[4-[[(1R,3S)-3-(cyanomethyl)cyclopentyl]amino]phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide (PubChem CID 71612549) has the molecular formula C25H33N3O2S and a molecular weight of 439.63 g/mol. Its IUPAC name is N-[[4-[[(1R,3S)-3-(cyanomethyl)cyclopentyl]amino]phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[[4-[[(1R,3S)-3-(cyanomethyl)cyclopentyl]amino]phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide
PubChem CID71612549
Molecular FormulaC25H33N3O2S
Molecular Weight439.63 g/mol
Exact Mass439.23
IUPAC NameN-[[4-[[(1R,3S)-3-(cyanomethyl)cyclopentyl]amino]phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide
SMILESCC(C)CN(Cc1ccc(N[C@@H]2CC[C@H](CC#N)C2)cc1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C25H33N3O2S/c1-20(2)17-28(31(29,30)19-23-6-4-3-5-7-23)18-22-9-11-24(12-10-22)27-25-13-8-21(16-25)14-15-26/h3-7,9-12,20-21,25,27H,8,13-14,16-19H2,1-2H3/t21-,25-/m1/s1
InChIKeyQJLXNYRLYZIFBQ-PXDATVDWSA-N
XLogP5.17
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.63
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(1R,3S)-3-(cyanomethyl)cyclopentyl]amino]phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide?
The IUPAC name of N-[[4-[[(1R,3S)-3-(cyanomethyl)cyclopentyl]amino]phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide (CID 71612549) is N-[[4-[[(1R,3S)-3-(cyanomethyl)cyclopentyl]amino]phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[[4-[[(1R,3S)-3-(cyanomethyl)cyclopentyl]amino]phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide?
The canonical SMILES for N-[[4-[[(1R,3S)-3-(cyanomethyl)cyclopentyl]amino]phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide is CC(C)CN(Cc1ccc(N[C@@H]2CC[C@H](CC#N)C2)cc1)S(=O)(=O)Cc1ccccc1.
What is the InChIKey of N-[[4-[[(1R,3S)-3-(cyanomethyl)cyclopentyl]amino]phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide?
The InChIKey is QJLXNYRLYZIFBQ-PXDATVDWSA-N. The full InChI is InChI=1S/C25H33N3O2S/c1-20(2)17-28(31(29,30)19-23-6-4-3-5-7-23)18-22-9-11-24(12-10-22)27-25-13-8-21(16-25)14-15-26/h3-7,9-12,20-21,25,27H,8,13-14,16-19H2,1-2H3/t21-,25-/m1/s1.
What are the key properties of N-[[4-[[(1R,3S)-3-(cyanomethyl)cyclopentyl]amino]phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide?
N-[[4-[[(1R,3S)-3-(cyanomethyl)cyclopentyl]amino]phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide has a molecular weight of 439.63 g/mol, XLogP of 5.17, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[(1R,3S)-3-(cyanomethyl)cyclopentyl]amino]phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide is sourced from PubChem (CID 71612549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).