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

C26H35N3O3S — CID 129098169

IUPAC2-[4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]-N-propan-2-ylsulfonylacetamide
SMILESCC(C)S(=O)(=O)NC(=O)Cc1ccc(CN2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)cc1
InChIInChI=1S/C26H35N3O3S/c1-19(2)33(31,32)28-26(30)16-20-8-10-21(11-9-20)18-29-14-12-23(13-15-29)27-25-17-24(25)22-6-4-3-5-7-22/h3-11,19,23-25,27H,12-18H2,1-2H3,(H,28,30)/t24-,25+/m0/s1
InChIKeyJKURNOVYURDPBF-LOSJGSFVSA-N
MW469.65 g/mol
LogP3.19
Rot. Bonds9

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

2-[4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]-N-propan-2-ylsulfonylacetamide (PubChem CID 129098169) has the molecular formula C26H35N3O3S and a molecular weight of 469.65 g/mol. Its IUPAC name is 2-[4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]-N-propan-2-ylsulfonylacetamide.

Molecular Properties

Compound Name2-[4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]-N-propan-2-ylsulfonylacetamide
PubChem CID129098169
Molecular FormulaC26H35N3O3S
Molecular Weight469.65 g/mol
Exact Mass469.24
IUPAC Name2-[4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]-N-propan-2-ylsulfonylacetamide
SMILESCC(C)S(=O)(=O)NC(=O)Cc1ccc(CN2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)cc1
InChIInChI=1S/C26H35N3O3S/c1-19(2)33(31,32)28-26(30)16-20-8-10-21(11-9-20)18-29-14-12-23(13-15-29)27-25-17-24(25)22-6-4-3-5-7-22/h3-11,19,23-25,27H,12-18H2,1-2H3,(H,28,30)/t24-,25+/m0/s1
InChIKeyJKURNOVYURDPBF-LOSJGSFVSA-N
XLogP3.19
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.65
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]-N-propan-2-ylsulfonylacetamide with MolForge

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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 2-[4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]-N-propan-2-ylsulfonylacetamide?
The IUPAC name of 2-[4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]-N-propan-2-ylsulfonylacetamide (CID 129098169) is 2-[4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]-N-propan-2-ylsulfonylacetamide.
What is the SMILES notation for 2-[4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]-N-propan-2-ylsulfonylacetamide?
The canonical SMILES for 2-[4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]-N-propan-2-ylsulfonylacetamide is CC(C)S(=O)(=O)NC(=O)Cc1ccc(CN2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)cc1.
What is the InChIKey of 2-[4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]-N-propan-2-ylsulfonylacetamide?
The InChIKey is JKURNOVYURDPBF-LOSJGSFVSA-N. The full InChI is InChI=1S/C26H35N3O3S/c1-19(2)33(31,32)28-26(30)16-20-8-10-21(11-9-20)18-29-14-12-23(13-15-29)27-25-17-24(25)22-6-4-3-5-7-22/h3-11,19,23-25,27H,12-18H2,1-2H3,(H,28,30)/t24-,25+/m0/s1.
What are the key properties of 2-[4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]-N-propan-2-ylsulfonylacetamide?
2-[4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]-N-propan-2-ylsulfonylacetamide has a molecular weight of 469.65 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]-N-propan-2-ylsulfonylacetamide is sourced from PubChem (CID 129098169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).