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

C25H33N3O3S — CID 129098157

IUPAC4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]-N-propylsulfonylbenzamide
SMILESCCCS(=O)(=O)NC(=O)c1ccc(CN2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)cc1
InChIInChI=1S/C25H33N3O3S/c1-2-16-32(30,31)27-25(29)21-10-8-19(9-11-21)18-28-14-12-22(13-15-28)26-24-17-23(24)20-6-4-3-5-7-20/h3-11,22-24,26H,2,12-18H2,1H3,(H,27,29)/t23-,24+/m0/s1
InChIKeyIVSILXDPVHVQHJ-BJKOFHAPSA-N
MW455.62 g/mol
LogP3.27
Rot. Bonds9

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

4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]-N-propylsulfonylbenzamide (PubChem CID 129098157) has the molecular formula C25H33N3O3S and a molecular weight of 455.62 g/mol. Its IUPAC name is 4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]-N-propylsulfonylbenzamide.

Molecular Properties

Compound Name4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]-N-propylsulfonylbenzamide
PubChem CID129098157
Molecular FormulaC25H33N3O3S
Molecular Weight455.62 g/mol
Exact Mass455.22
IUPAC Name4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]-N-propylsulfonylbenzamide
SMILESCCCS(=O)(=O)NC(=O)c1ccc(CN2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)cc1
InChIInChI=1S/C25H33N3O3S/c1-2-16-32(30,31)27-25(29)21-10-8-19(9-11-21)18-28-14-12-22(13-15-28)26-24-17-23(24)20-6-4-3-5-7-20/h3-11,22-24,26H,2,12-18H2,1H3,(H,27,29)/t23-,24+/m0/s1
InChIKeyIVSILXDPVHVQHJ-BJKOFHAPSA-N
XLogP3.27
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 ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]-N-propylsulfonylbenzamide?
The IUPAC name of 4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]-N-propylsulfonylbenzamide (CID 129098157) is 4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]-N-propylsulfonylbenzamide.
What is the SMILES notation for 4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]-N-propylsulfonylbenzamide?
The canonical SMILES for 4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]-N-propylsulfonylbenzamide is CCCS(=O)(=O)NC(=O)c1ccc(CN2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)cc1.
What is the InChIKey of 4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]-N-propylsulfonylbenzamide?
The InChIKey is IVSILXDPVHVQHJ-BJKOFHAPSA-N. The full InChI is InChI=1S/C25H33N3O3S/c1-2-16-32(30,31)27-25(29)21-10-8-19(9-11-21)18-28-14-12-22(13-15-28)26-24-17-23(24)20-6-4-3-5-7-20/h3-11,22-24,26H,2,12-18H2,1H3,(H,27,29)/t23-,24+/m0/s1.
What are the key properties of 4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]-N-propylsulfonylbenzamide?
4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]-N-propylsulfonylbenzamide has a molecular weight of 455.62 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]-N-propylsulfonylbenzamide is sourced from PubChem (CID 129098157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).