N-ethylsulfonyl-2-[4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]acetamide

C25H33N3O3S — CID 129098141

IUPACN-ethylsulfonyl-2-[4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]acetamide
SMILESCCS(=O)(=O)NC(=O)Cc1ccc(CN2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)cc1
InChIInChI=1S/C25H33N3O3S/c1-2-32(30,31)27-25(29)16-19-8-10-20(11-9-19)18-28-14-12-22(13-15-28)26-24-17-23(24)21-6-4-3-5-7-21/h3-11,22-24,26H,2,12-18H2,1H3,(H,27,29)/t23-,24+/m0/s1
InChIKeyKLYHGCGIXHWZDH-BJKOFHAPSA-N
MW455.62 g/mol
LogP2.81
Rot. Bonds9

About N-ethylsulfonyl-2-[4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]acetamide

N-ethylsulfonyl-2-[4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]acetamide (PubChem CID 129098141) has the molecular formula C25H33N3O3S and a molecular weight of 455.62 g/mol. Its IUPAC name is N-ethylsulfonyl-2-[4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-ethylsulfonyl-2-[4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]acetamide
PubChem CID129098141
Molecular FormulaC25H33N3O3S
Molecular Weight455.62 g/mol
Exact Mass455.22
IUPAC NameN-ethylsulfonyl-2-[4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]acetamide
SMILESCCS(=O)(=O)NC(=O)Cc1ccc(CN2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)cc1
InChIInChI=1S/C25H33N3O3S/c1-2-32(30,31)27-25(29)16-19-8-10-20(11-9-19)18-28-14-12-22(13-15-28)26-24-17-23(24)21-6-4-3-5-7-21/h3-11,22-24,26H,2,12-18H2,1H3,(H,27,29)/t23-,24+/m0/s1
InChIKeyKLYHGCGIXHWZDH-BJKOFHAPSA-N
XLogP2.81
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.62
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[4-[[Benzylsulfonyl(2-methylpropyl)amino]methyl]phenyl]phenyl]acetamide
CID 71622670
N-[[4-[4-[[benzylsulfonyl(2-methylpropyl)amino]methyl]phenyl]phenyl]methyl]acetamide
CID 71622672
4-[4-[[Benzylsulfonyl(2-methylpropyl)amino]methyl]phenyl]benzamide
CID 86302482
N-{3-[benzyl(isopropyl)amino]propyl}-1-(propylsulfonyl)piperidine-3-carboxamide
CID 3236804
N-{2-[benzyl(isopropyl)amino]ethyl}-1-(propylsulfonyl)piperidine-3-carboxamide
CID 3241559
4-(Benzenesulfonamidomethyl)-N-{3-[benzyl(propan-2-YL)amino]propyl}cyclohexane-1-carboxamide
CID 20968684
N-((1S)-3-(4-(N-ethyl-2-p-tolylacetamido)piperidin-1-yl)-1-phenylbutyl)cyclobutanecarboxamide
CID 44590684
N-[1-(Cyclopentylcarbonyl)-5-(4-ethylphenyl)piperidin-3-yl]-1-phenylmethanesulphonamide
CID 46931630
US9751873, Example 115
CID 118223101
US10059668, Example 33
CID 129098199
2-[4-[4-[[Benzylsulfonyl(2-methylpropyl)amino]methyl]phenyl]phenyl]acetamide
CID 90656079
US9751873, Example 43
CID 118223119

Frequently Asked Questions

What is the IUPAC name of N-ethylsulfonyl-2-[4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]acetamide?
The IUPAC name of N-ethylsulfonyl-2-[4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]acetamide (CID 129098141) is N-ethylsulfonyl-2-[4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]acetamide.
What is the SMILES notation for N-ethylsulfonyl-2-[4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]acetamide?
The canonical SMILES for N-ethylsulfonyl-2-[4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]acetamide is CCS(=O)(=O)NC(=O)Cc1ccc(CN2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)cc1.
What is the InChIKey of N-ethylsulfonyl-2-[4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]acetamide?
The InChIKey is KLYHGCGIXHWZDH-BJKOFHAPSA-N. The full InChI is InChI=1S/C25H33N3O3S/c1-2-32(30,31)27-25(29)16-19-8-10-20(11-9-19)18-28-14-12-22(13-15-28)26-24-17-23(24)21-6-4-3-5-7-21/h3-11,22-24,26H,2,12-18H2,1H3,(H,27,29)/t23-,24+/m0/s1.
What are the key properties of N-ethylsulfonyl-2-[4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]acetamide?
N-ethylsulfonyl-2-[4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]acetamide has a molecular weight of 455.62 g/mol, XLogP of 2.81, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethylsulfonyl-2-[4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 129098141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).